3D structure for (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE (DB07819)

11694089
  -OEChem-10051721093D

21 21  0     0  0  0  0  0  0999 V2000
    5.1862    0.5589   -0.1049 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -1.2831    0.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2861    0.6292   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    0.9237   -0.2114 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   -0.3351    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219    0.9752    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -1.3691   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -0.6240    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    1.2516    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0477   -1.0927   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5009    0.2177   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435    0.2800   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -0.1322    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    1.8089    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -2.3966   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.6616    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9277    2.2767    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -1.9083   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4443    1.3208   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    1.8928   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192    1.4321    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)\C=C\C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+

> <INCHI_KEY>
YPYUWBDOEMPXSK-ZZXKWVIFSA-N

> <FORMULA>
C9H8ClNO2

> <MOLECULAR_WEIGHT>
197.618

> <EXACT_MASS>
197.024356212

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002774953770691553

> <JCHEM_AVERAGE_POLARIZABILITY>
19.225592375154633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.930006595333333

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.08711317359808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.555550449209242

> <JCHEM_PKA_STRONGEST_BASIC>
-5.128836640143974

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
51.45150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-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 (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE (DB07819)

Structure for (2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE (DB07819)