Molecule

ID:44641

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c11-8-6(9(12)13)3-4-7(10-8)5-1-2-5/h3-5H,1-2H2,(H,10,11)(H,12,13)
InChIKey
PZTXDGOCNORAQY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc([nH]c1=O)C1CC1
Isomeric Smiles
c1(c(=O)[nH]c(C2CC2)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.006276
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2735103
LogD (pH = 7.4)
-2.9255474
Log P
0.22994702
Molar Refractivity
47.1321
Polarizability
17.1543
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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