((2S,3R)-3-(3-AMINOPHENYL)OXIRAN-2-YL)(BIPHENYL-4-YL)METHANONE

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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 JSBSCQYSZMBUAG-NHCUHLMSSA-N
Smiles Nc1cccc(c1)[C@H]2O[C@@H]2C(=O)c3ccc(cc3)c4ccccc4
InChI
InChI=1S/C21H17NO2/c22-18-8-4-7-17(13-18)20-21(24-20)19(23)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-13,20-21H,22H2/t20-,21-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H17NO2
Molecular Weight 315.37
AlogP 3.64
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 55.62
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Cross References

Resources Reference
ChEMBL CHEMBL2272487
PubChem 76327017
CONTENTS