Molecule

ID:4073

General Information
Structure
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
QCXJEYYXVJIFCE-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
CC(=O)Nc1ccc(cc1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.19
LogD (pH = 5.5)
-0.49
Log P
0.87
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.16
Polar Surface Area
66.40
Polarizability
17.62
Molar Refractivity
48.18
LOG S
-1.66
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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