(+)-(R)-1-(3-METHOXYPHENYL)-3-(1-PHENYLETHYL)UREA

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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 KGSAGYLMMLANAN-GFCCVEGCSA-N
Smiles COc1cccc(NC(=O)N[C@H](C)c2ccccc2)c1
InChI
InChI=1S/C16H18N2O2/c1-12(13-7-4-3-5-8-13)17-16(19)18-14-9-6-10-15(11-14)20-2/h3-12H,1-2H3,(H2,17,18,19)/t12-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O2
Molecular Weight 270.33
AlogP 2.89
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 50.36
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2271891
PubChem 76334231
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