Molecule

ID:24932

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
InChIKey
OYNIIKHNXNPSAG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)OCC(=O)O
Isomeric Smiles
C(=O)(COc1ccc(C=O)cc1)O
Calculated Properties
JChem
Acid pKa
3.1877992
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.2826853
LogD (pH = 7.4)
-2.4415042
Log P
1.0060602
Molar Refractivity
45.1898
Polarizability
17.15814
Polar Surface Area
63.6
Rotatable Bonds
4
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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