N'-(2-CHLOROBENZYLIDENE)-4-(1H-2,5-DIMETHYLPYRROL-1-YL)BENZOHYDRAZIDE

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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 AXOHMJDGXSUIGY-LPYMAVHISA-N
Smiles Cc1ccc(C)n1c2ccc(cc2)C(=O)N\N=C\c3ccccc3Cl
InChI
InChI=1S/C20H18ClN3O/c1-14-7-8-15(2)24(14)18-11-9-16(10-12-18)20(25)23-22-13-17-5-3-4-6-19(17)21/h3-13H,1-2H3,(H,23,25)/b22-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H18ClN3O
Molecular Weight 351.83
AlogP 4.52
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.39
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2281722
PubChem 9651041
ZINC ZINC04210306
CONTENTS