Molecule

ID:41861

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-4-6(9)5(8)2-3-7-4/h2-3,9H,1H3,(H,7,8)
InChIKey
UVOPIJQQMRLUAD-UHFFFAOYSA-N
Canonic Smiles
O=c1cc[nH]c(c1O)C
Isomeric Smiles
c1(c([nH]ccc1=O)C)O
Calculated Properties
JChem
Acid pKa
9.487375
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.22895136
LogD (pH = 7.4)
0.22562549
Log P
0.22900002
Molar Refractivity
35.4029
Polarizability
12.424553
Polar Surface Area
49.33
Rotatable Bonds
0
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
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References
Bioactivity
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