(E)2-AMINO-4-(4-CHLOROPHENYL)-9-(4-CHLOROSTYRYL)-4H-PYRANO[3,2-H]QUINOLINE-3-CARBONITRILE

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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 QHTSYNBPPLWIAX-KGVSQERTSA-N
Smiles NC1=C(C#N)C(c2ccc(Cl)cc2)c3ccc4ccc(\C=C\c5ccc(Cl)cc5)nc4c3O1
InChI
InChI=1S/C27H17Cl2N3O/c28-19-8-1-16(2-9-19)3-12-21-13-6-18-7-14-22-24(17-4-10-20(29)11-5-17)23(15-30)27(31)33-26(22)25(18)32-21/h1-14,24H,31H2/b12-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H17Cl2N3O
Molecular Weight 470.35
AlogP 6.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 71.92
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2236768
PubChem 76308130
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