N-(3-HYDROXYPHENYL)-2-(2-METHYL-5-NITRO-1H-IMIDAZOL-1-YL)ACETAMIDE

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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 RXXUKDRHWIQYNG-UHFFFAOYSA-N
Smiles Cc1ncc([N+](=O)[O-])n1CC(=O)Nc2cccc(O)c2
InChI
InChI=1S/C12H12N4O4/c1-8-13-6-12(16(19)20)15(8)7-11(18)14-9-3-2-4-10(17)5-9/h2-6,17H,7H2,1H3,(H,14,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12N4O4
Molecular Weight 276.25
AlogP 0.6
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 112.97
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2298638
PubChem 76327788
CONTENTS