Molecule

ID:57185

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,7H,(H,10,12)
InChIKey
NEWVVIDKMOJCCS-UHFFFAOYSA-N
Canonic Smiles
O=CC1C(=O)Nc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)NC(=O)C2C=O
Calculated Properties
JChem
Acid pKa
6.0283985
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5355184
LogD (pH = 7.4)
-0.7351532
Log P
0.64811283
Molar Refractivity
44.9512
Polarizability
16.3991
Polar Surface Area
46.17
Rotatable Bonds
1
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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