(+)-(R)-1-(1-PHENYLETHYL)-3-M-TOLYLUREA

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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 AUYJIGYLBGXGDY-CYBMUJFWSA-N
Smiles C[C@@H](NC(=O)Nc1cccc(C)c1)c2ccccc2
InChI
InChI=1S/C16H18N2O/c1-12-7-6-10-15(11-12)18-16(19)17-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H2,17,18,19)/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O
Molecular Weight 254.33
AlogP 3.39
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 41.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2272225
PubChem 8062708
ZINC ZINC06730897
CONTENTS