Molecule

ID:69636

General Information
Structure
Molecular Formula
C₉H₈O₃
Molecular Mass
164.15802
Exact Mass
164.04734412
Charge
0
InChI
InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
QBHDSQZASIBAAI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)C(=O)C)O
Calculated Properties
JChem
Acid pKa
3.7816389
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5314549
LogD (pH = 7.4)
-2.0822423
Log P
1.1884762
Molar Refractivity
43.717
Polarizability
16.4101
Polar Surface Area
54.37
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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