(E)2-AMINO-4-(4-BROMOPHENYL)-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 ZFSZEFMFLMAUSC-KGVSQERTSA-N
Smiles NC1=C(C#N)C(c2ccc(Br)cc2)c3ccc4ccc(\C=C\c5ccc(Cl)cc5)nc4c3O1
InChI
InChI=1S/C27H17BrClN3O/c28-19-8-4-17(5-9-19)24-22-14-7-18-6-13-21(12-3-16-1-10-20(29)11-2-16)32-25(18)26(22)33-27(31)23(24)15-30/h1-14,24H,31H2/b12-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H17BrClN3O
Molecular Weight 514.8
AlogP 6.88
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 CHEMBL2236769
PubChem 76322619
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