Molecule

ID:42405

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
InChIKey
VONGYFFEWFJHNP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc[nH]1
Isomeric Smiles
c1(C(=O)OC)[nH]ccc1
Calculated Properties
JChem
Acid pKa
12.6537485
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.976608
LogD (pH = 7.4)
0.9766057
Log P
0.97660804
Molar Refractivity
32.7196
Polarizability
12.485073
Polar Surface Area
42.09
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
No Data Available
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Molecule Details
References
Bioactivity
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