Molecule

ID:66334

General Information
Structure
MolImage
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-5-6-4-10-7-2-1-3-8(12)9(6)7/h1-5,10,12H
InChIKey
QLBZIZLLMNWTHG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1c(O)ccc2
Isomeric Smiles
[nH]1cc(c2c(cccc12)O)C=O
Calculated Properties
JChem
LogD (pH = 7.4)
1.47
LogD (pH = 5.5)
1.48
Log P
1.48
Rotatable Bonds
1
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
8.99
Polar Surface Area
53.09
Polarizability
15.85
Molar Refractivity
45.71
LOG S
-1.76
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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