1-(1H-BENZO[D]IMIDAZOL-2-YL)-3-O-TOLYLPROP-2-EN-1-ONE

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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 JSZVZZSMHPMENU-ZHACJKMWSA-N
Smiles Cc1ccccc1\C=C\C(=O)c2nc3ccccc3[nH]2
InChI
InChI=1S/C17H14N2O/c1-12-6-2-3-7-13(12)10-11-16(20)17-18-14-8-4-5-9-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-10+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H14N2O
Molecular Weight 262.31
AlogP 4.11
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 45.75
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2269111
PubChem 76315877
CONTENTS