Molecule

ID:85267

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-5-7(10-2)6(9)3-4-8-5/h3-4H,1-2H3,(H,8,9)
InChIKey
GNWSQENQZGWCSW-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)[nH]ccc1=O
Isomeric Smiles
[nH]1c(c(c(=O)cc1)OC)C
Calculated Properties
JChem
Acid pKa
9.410941
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.34169793
LogD (pH = 7.4)
0.3378149
Log P
0.3418274
Molar Refractivity
40.1541
Polarizability
14.3264
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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