Molecule

ID:57604

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c8-6(9)5-7-3-1-2-4-7/h1-4H,5H2,(H,8,9)
InChIKey
CHRZYRWWZQCZBV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cccc1
Isomeric Smiles
n1(cccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.3720226
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.40266544
LogD (pH = 7.4)
-2.1546214
Log P
0.7547893
Molar Refractivity
31.7981
Polarizability
12.261371
Polar Surface Area
42.23
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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