Molecule

ID:21916

General Information
Structure
MolImage
Molecular Formula
C₉H₈O₄
Molecular Mass
180.15742
Exact Mass
180.04225874
Charge
0
InChI
InChI=1S/C9H8O4/c1-13-9(12)7-4-2-6(3-5-7)8(10)11/h2-5H,1H3,(H,10,11)
InChIKey
REIDAMBAPLIATC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(C(=O)OC)cc1)O
Calculated Properties
JChem
Acid pKa
3.615955
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2456583
LogD (pH = 7.4)
-1.7030994
Log P
1.6343057
Molar Refractivity
45.3395
Polarizability
17.139103
Polar Surface Area
63.6
Rotatable Bonds
3
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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