2-AMINO-4-(2,4-DICHLORO-PHENYL)-6-[4-(2-OXO-2H-CHROMEN-4-YLAMINO)-PHENYL]-NICOTINONITRILE

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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 FQZAXANSQJCDFM-UHFFFAOYSA-N
Smiles Nc1nc(cc(c2ccc(Cl)cc2Cl)c1C#N)c3ccc(NC4=CC(=O)Oc5ccccc45)cc3
InChI
InChI=1S/C27H16Cl2N4O2/c28-16-7-10-18(22(29)11-16)20-12-23(33-27(31)21(20)14-30)15-5-8-17(9-6-15)32-24-13-26(34)35-25-4-2-1-3-19(24)25/h1-13,32H,(H2,31,33)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H16Cl2N4O2
Molecular Weight 499.35
AlogP 6.3
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 101.03
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2282539
PubChem 76330831
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