Molecule
ID:71825
General Information
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-4-5(6(8)9)2-3-7-4/h2-3,7H,1H3,(H,8,9)
InChIKey
YBJBJOLFTYIFKP-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cc[nH]1)C(=O)O
Isomeric Smiles
[nH]1c(c(cc1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3933272
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.1836793
LogD (pH = 7.4)
-2.4943185
Log P
0.91027415
Molar Refractivity
33.2227
Polarizability
12.169493
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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