2-BROMO-3-(3,5-DIMETHYL-1-PHENYL-1H-PYRAZOL-4-YL)-2-PROPENOIC 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 SVMJNGRJHKTKHA-JYRVWZFOSA-N
Smiles Cc1nn(c(C)c1\C=C(/Br)\C(=O)O)c2ccccc2
InChI
InChI=1S/C14H13BrN2O2/c1-9-12(8-13(15)14(18)19)10(2)17(16-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,18,19)/b13-8-

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H13BrN2O2
Molecular Weight 321.17
AlogP 3.03
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 55.12
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 19.0

Cross References

Resources Reference
ChEMBL CHEMBL2262601
PubChem 53386727
CONTENTS