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 VFMMZEGOVVHZQV-UHFFFAOYSA-N
Smiles Clc1ccc2[nH]c3N(C(=O)n4nc(cc4c5ccccc5)c6ccccc6)C(=O)c7ccccc7c3c2c1
InChI
InChI=1S/C31H19ClN4O2/c32-21-15-16-25-24(17-21)28-22-13-7-8-14-23(22)30(37)35(29(28)33-25)31(38)36-27(20-11-5-2-6-12-20)18-26(34-36)19-9-3-1-4-10-19/h1-18,33H

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H19ClN4O2
Molecular Weight 514.96
AlogP 8.02
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 70.99
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2297528
PubChem 72195421