Molecule

ID:50662

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c1-6(11)7-4-9-8(10-5-7)2-3-12-9/h2-5H,1H3
InChIKey
IYGXFOJTFQFSMM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc2c(c1)occ2
Isomeric Smiles
c1(cnc2c(c1)occ2)C(=O)C
Calculated Properties
JChem
Acid pKa
15.42724
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.85804576
LogD (pH = 7.4)
0.85819274
Log P
0.85819465
Molar Refractivity
42.773
Polarizability
17.553719
Polar Surface Area
43.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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