PYRIDIN-3-YLMETHYL 4-(2-AMINO-4-METHYLPHENYLCARBAMOYL)BENZYLCARBAMATE

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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 JHOVRTAZZGKHFD-UHFFFAOYSA-N
Smiles Cc1ccc(NC(=O)c2ccc(CNC(=O)OCc3cccnc3)cc2)c(N)c1
InChI
InChI=1S/C22H22N4O3/c1-15-4-9-20(19(23)11-15)26-21(27)18-7-5-16(6-8-18)13-25-22(28)29-14-17-3-2-10-24-12-17/h2-12H,13-14,23H2,1H3,(H,25,28)(H,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N4O3
Molecular Weight 390.44
AlogP 2.56
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 106.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL317252
PubChem 10572471
SureChEMBL SCHEMBL24136106
ZINC ZINC13799567
CONTENTS