Molecule

ID:34944

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
InChIKey
HDHQZCHIXUUSMK-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(O)c2c([nH]1)cccc2
Isomeric Smiles
c1c(c2c([nH]c1=O)cccc2)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.64
LogD (pH = 5.5)
0.70
Log P
0.84
Rotatable Bonds
0
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
5.91
Polar Surface Area
49.33
Polarizability
15.71
Molar Refractivity
47.17
LOG S
-2.23
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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