Molecule

ID:67940

General Information
Structure
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-7-3-2-5(4-7)6(8)9/h2-4H,1H3,(H,8,9)
InChIKey
OONDRKVHFCQDCG-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(c1)C(=O)O
Isomeric Smiles
n1(cc(cc1)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5699227
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.98997104
LogD (pH = 7.4)
-2.4189115
Log P
0.9343889
Molar Refractivity
32.9697
Polarizability
12.165602
Polar Surface Area
42.23
Rotatable Bonds
1
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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