Molecule

ID:15077

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-4-3-6(9)8-7(10)5(4)2/h3H,1-2H3,(H2,8,9,10)
InChIKey
KIEGFAYDOKCBOK-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C)c(c(n1)O)C
Isomeric Smiles
c1c(nc(c(c1C)C)O)O
Calculated Properties
JChem
Acid pKa
11.644421
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3641822
LogD (pH = 7.4)
2.3641758
Log P
2.3642006
Molar Refractivity
38.5723
Polarizability
14.192266
Polar Surface Area
53.35
Rotatable Bonds
0
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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