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 NSTBSPBLVYKLAY-UHFFFAOYSA-N
Smiles O=C1C2C(C3c4ccccc4C2c5ccccc35)C(=O)N1CC6CCCO6
InChI
InChI=1S/C23H21NO3/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/h1-4,7-10,13,18-21H,5-6,11-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21NO3
Molecular Weight 359.42
AlogP 2.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 46.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Cross References

Resources Reference
ChEMBL CHEMBL2297761
PubChem 56688487