2-(4-ACETYLPHENYLCARBAMOYL)BENZOIC ACID

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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 GASBNSDQMPFNPZ-UHFFFAOYSA-N
Smiles CC(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChI
InChI=1S/C16H13NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h2-9H,1H3,(H,17,19)(H,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13NO4
Molecular Weight 283.28
AlogP 1.98
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 83.47
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

Cross References

Resources Reference
ChEMBL CHEMBL2261300
CONTENTS