Molecule

ID:113293

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h4-5H,1-3H2,(H,10,12)
InChIKey
AUMQUQJTKCJMPA-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCc2c1ccc(=O)[nH]2
Isomeric Smiles
c12c([nH]c(=O)cc1)CCCC2=O
Calculated Properties
JChem
Acid pKa
10.956262
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.29837632
LogD (pH = 7.4)
0.2982708
Log P
0.2983777
Molar Refractivity
46.1624
Polarizability
16.663683
Polar Surface Area
46.17
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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