Molecule

ID:78528

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₂
Molecular Mass
125.12528
Exact Mass
125.04767847
Charge
0
InChI
InChI=1S/C6H7NO2/c1-9-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
InChIKey
LKIMDXQLHFCXQF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc[nH]c1=O
Isomeric Smiles
[nH]1cccc(c1=O)OC
Calculated Properties
JChem
Acid pKa
10.9008
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.11713658
LogD (pH = 7.4)
-0.117256485
Log P
-0.117135055
Molar Refractivity
34.7639
Polarizability
12.494071
Polar Surface Area
38.33
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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