Molecule

ID:68033

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-4-2-5(8)3-6(9)7-4/h2-3H,1H3,(H2,7,8,9)
InChIKey
WKGSLYHMRQRARV-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C)nc(c1)O
Isomeric Smiles
c1(cc(cc(n1)C)O)O
Calculated Properties
JChem
Acid pKa
6.7400556
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8503372
LogD (pH = 7.4)
0.16186163
Log P
0.87427044
Molar Refractivity
32.7679
Polarizability
12.4304085
Polar Surface Area
53.35
Rotatable Bonds
0
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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