C-(1H-BENZOIMIDAZOL-2-YL)-METHYLAMINE

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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 UCOSRTUSVXHIMK-UHFFFAOYSA-N
Smiles NCc1nc2ccccc2[nH]1
InChI
InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N3
Molecular Weight 147.18
AlogP 0.64
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 54.7
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 11.0

Cross References

Resources Reference
ChEMBL CHEMBL303714
PDB YXH
PubChem 145820
SureChEMBL SCHEMBL73225
CONTENTS