Molecule

ID:112882

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
RGDPZMQZWZMONQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)C(=O)O
Isomeric Smiles
CC(=O)Nc1cccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9197376
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.71813756
LogD (pH = 7.4)
-2.3347433
Log P
0.8685391
Molar Refractivity
48.1772
Polarizability
17.573744
Polar Surface Area
66.4
Rotatable Bonds
2
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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