Molecule

ID:114782

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-4-2-3-7-5(4)6(8)9/h2-3,7H,1H3,(H,8,9)
InChIKey
YIVHOQIKHMTVRG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]ccc1C
Isomeric Smiles
c1(C(=O)O)c(cc[nH]1)C
Calculated Properties
JChem
Acid pKa
3.462386
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.8836704
LogD (pH = 7.4)
-2.242146
Log P
1.1441354
Molar Refractivity
32.9917
Polarizability
12.169321
Polar Surface Area
53.09
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
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References
Bioactivity
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