3D structure for 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid (DB02829)

446325
  -OEChem-10051720033D

32 32  0     0  0  0  0  0  0999 V2000
    2.5182    2.0292   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052   -4.0254    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005   -1.1218    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503   -2.2710    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    1.7030    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.4819   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    4.7488   -0.0020 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0522    0.3114    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -0.2889   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -0.4789    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918   -1.8695    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -1.6794   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -2.4697   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3689    2.4575    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658    3.9388    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7005    0.0379   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -2.6942   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    1.1903   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2033   -0.0757    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718    2.2419    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -2.2228   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973   -3.5484   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086    4.2129    0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    4.2130   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    1.4887   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    5.7552   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    4.5559   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    4.5559    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5360    1.7903    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984    0.8099   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089    1.8151   -0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -4.5725    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DB02829

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FJGXEWVOOHZQDN-UHFFFAOYSA-O/SDF?record_type=3d

> <SMILES>
CC(=O)NC1=CC=C(C=C1NC(=O)C[NH3+])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)/p+1

> <INCHI_KEY>
FJGXEWVOOHZQDN-UHFFFAOYSA-O

> <FORMULA>
C11H14N3O4

> <MOLECULAR_WEIGHT>
252.2466

> <EXACT_MASS>
252.098430951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09411155087405387

> <JCHEM_AVERAGE_POLARIZABILITY>
25.102458063619544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5-carboxy-2-acetamidophenyl)carbamoyl]methanaminium

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.0798371988240856

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.359631122656873

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.023159371122336

> <JCHEM_PKA_STRONGEST_BASIC>
7.978160144106748

> <JCHEM_POLAR_SURFACE_AREA>
123.14000000000001

> <JCHEM_REFRACTIVITY>
77.69269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid (DB02829)

Structure for 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid (DB02829)