TRANS-(6-NITROCYCLOHEX-3-ENYL)BENZENE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key UXWVJBRZRRCUHU-NWDGAFQWSA-N
Smiles [O-][N+](=O)[C@@H]1CC=CC[C@H]1c2ccccc2
InChI
InChI=1S/C12H13NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-7,11-12H,8-9H2/t11-,12+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13NO2
Molecular Weight 203.24
AlogP 3.06
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 45.82
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
174000 - - - -

Cross References

Resources Reference
ChEMBL CHEMBL32082
PubChem 44278752
CONTENTS