Molecule

ID:11569

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(7(9)10)5(2)8-4/h3,8H,1-2H3,(H,9,10)
InChIKey
VDVWTJFVFQVCFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc([nH]c1C)C
Isomeric Smiles
c1(c([nH]c(c1)C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3942719
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.98321503
LogD (pH = 7.4)
-2.2945209
Log P
1.1098355
Molar Refractivity
38.3724
Polarizability
13.922937
Polar Surface Area
53.09
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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