Molecule

ID:58760

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c1-5-2-3-6-7(4-5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
InChIKey
VFJUMJDSHGVFAH-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)NC(=O)C2=O
Isomeric Smiles
c1(ccc2c(c1)NC(=O)C2=O)C
Calculated Properties
JChem
Acid pKa
8.924554
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1148098
LogD (pH = 7.4)
2.1028225
Log P
2.114965
Molar Refractivity
45.5162
Polarizability
16.303368
Polar Surface Area
46.17
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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