Molecule

ID:53120

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-7-4-2-3-5(7)6(8)9/h2-4H,1H3,(H,8,9)
InChIKey
ILAOVOOZLVGAJF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn1C
Isomeric Smiles
c1ccc(n1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.40315
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2301714
LogD (pH = 7.4)
-2.5477273
Log P
0.85439
Molar Refractivity
32.8472
Polarizability
12.165926
Polar Surface Area
42.23
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
No Data Available
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Molecule Details
References
Bioactivity
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