N-((2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)METHYL)NAPHTHALEN-1-AMINE

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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 SRGQJTXIGVMTFD-UHFFFAOYSA-N
Smiles Cc1ncc([N+](=O)[O-])n1CNc2cccc3ccccc23
InChI
InChI=1S/C15H14N4O2/c1-11-16-9-15(19(20)21)18(11)10-17-14-8-4-6-12-5-2-3-7-13(12)14/h2-9,17H,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14N4O2
Molecular Weight 282.3
AlogP 2.55
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 75.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2298844
PubChem 76320593
CONTENTS