Molecule

ID:38178

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c8-4-5-2-1-3-6(9)7-5/h1-3,8H,4H2,(H,7,9)
InChIKey
OCIJNSPIKMBDDH-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(n1)O
Isomeric Smiles
c1c(nc(cc1)CO)O
Calculated Properties
JChem
Acid pKa
11.084267
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3604504
LogD (pH = 7.4)
0.3604972
Log P
0.36058772
Molar Refractivity
32.4892
Polarizability
12.514985
Polar Surface Area
53.35
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
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Molecule Details
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References
Bioactivity
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