1-BUTYL-5,6-DIMETHYL-1H-BENZO[D]IMIDAZOLE

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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 LHFOMDUUSOWVPJ-UHFFFAOYSA-N
Smiles CCCCn1cnc2cc(C)c(C)cc12
InChI
InChI=1S/C13H18N2/c1-4-5-6-15-9-14-12-7-10(2)11(3)8-13(12)15/h7-9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18N2
Molecular Weight 202.3
AlogP 3.85
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.82
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 15.0

Cross References

Resources Reference
ChEMBL CHEMBL1411641
PubChem 2130268
ZINC ZINC02668927
CONTENTS