Molecule

ID:91026

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2
InChIKey
WWFMINHWJYHXHF-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(n1)CO
Isomeric Smiles
n1c(cccc1CO)CO
Calculated Properties
JChem
Acid pKa
13.898309
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.64098763
LogD (pH = 7.4)
-0.616504
Log P
-0.6161824
Molar Refractivity
36.4885
Polarizability
14.35383
Polar Surface Area
53.35
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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