3D structure for METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER (DB08413)

446757
  -OEChem-10051721203D

22 22  0     1  0  0  0  0  0999 V2000
    3.1552   -0.2513   -0.0619 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.9722    0.8509   -0.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552   -0.8429    1.4430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.2757   -1.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.6909    0.0157 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8613   -1.4596    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4858   -0.2625    0.0166 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6387    0.5787   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2860    1.6231   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -0.7442   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.0221   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    1.3448   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -1.0225   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    0.7482   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530    2.6553   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761   -1.5884   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    0.1193    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7035    1.2957   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276    1.4732    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440    2.1836   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786   -2.0647    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -1.4719    1.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  3 22  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  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
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <DATABASE_ID>
DB08413

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)

> <INCHI_KEY>
VJPXTXIEAOSJBR-UHFFFAOYSA-N

> <FORMULA>
C7H8NO5P

> <MOLECULAR_WEIGHT>
217.1159

> <EXACT_MASS>
217.014008883

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999926689051666

> <JCHEM_AVERAGE_POLARIZABILITY>
17.985679427147268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl(4-nitrophenoxy)phosphinic acid

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.9478061023333335

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8651720213479914

> <JCHEM_POLAR_SURFACE_AREA>
89.67

> <JCHEM_REFRACTIVITY>
47.7584

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 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 METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER (DB08413)

Structure for METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER (DB08413)