Molecule

ID:126881

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
InChIKey
TZXKOCQBRNJULO-UHFFFAOYSA-N
Canonic Smiles
Cn1ccc(=O)c(c1C)O
Isomeric Smiles
O=c1c(O)c(n(cc1)C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.57
LogD (pH = 5.5)
0.61
Log P
0.61
Rotatable Bonds
0
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.42
Polar Surface Area
40.54
Polarizability
14.06
Molar Refractivity
40.70
LOG S
0.63
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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