Molecule

ID:37698

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-6-4-2-3-5-7(6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
PORKFZUSLXVORE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)Nc1ccccc1C
Isomeric Smiles
C(=O)(Nc1c(C)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.910542
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8635704
LogD (pH = 7.4)
-1.8007805
Log P
1.6839718
Molar Refractivity
47.7571
Polarizability
17.52826
Polar Surface Area
66.4
Rotatable Bonds
2
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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