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 GPVATJZRGXIQPH-UHFFFAOYSA-N
Smiles O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1Cc6occc6
InChI
InChI=1S/C23H17NO3/c25-22-20-18-14-7-1-2-8-15(14)19(17-10-4-3-9-16(17)18)21(20)23(26)24(22)12-13-6-5-11-27-13/h1-11,18-21H,12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H17NO3
Molecular Weight 355.39
AlogP 2.99
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 50.52
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL1452126
PubChem 2876237