3D structure for 2,3-dichloro-5,6-dicyanobenzoquinone (DB15684)

6775
  -OEChem-05062012153D

14 14  0     0  0  0  0  0  0999 V2000
    3.1876   -1.6130   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1875    1.6131    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4641   -2.6664   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    2.6665    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.0256    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177    2.0258   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104   -0.6718   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.6716   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    1.4376    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374   -0.6684    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373    0.6684    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -1.4193    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    1.4191   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 13  3  0  0  0  0
  6 14  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15684

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(Cl)C(=O)C(C#N)=C(C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8Cl2N2O2/c9-5-6(10)8(14)4(2-12)3(1-11)7(5)13

> <INCHI_KEY>
HZNVUJQVZSTENZ-UHFFFAOYSA-N

> <FORMULA>
C8Cl2N2O2

> <MOLECULAR_WEIGHT>
227.0

> <EXACT_MASS>
225.9336826

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.97380375361712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.425735688

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
81.72

> <JCHEM_REFRACTIVITY>
50.7186

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,2-dicarbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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 2,3-dichloro-5,6-dicyanobenzoquinone (DB15684)

Structure for 2,3-dichloro-5,6-dicyanobenzoquinone (DB15684)