Molecule

ID:72272

General Information
Structure
MolImage
Molecular Formula
C₇H₆O₄
Molecular Mass
154.12014
Exact Mass
154.02660867
Charge
0
InChI
InChI=1S/C7H6O4/c1-4-2-5(8)3-6(11-4)7(9)10/h2-3H,1H3,(H,9,10)
InChIKey
DUQMMGMBPDCKBZ-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(C)oc(c1)C(=O)O
Isomeric Smiles
c1c(oc(cc1=O)C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.7072134
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.299905
LogD (pH = 7.4)
-3.0797913
Log P
0.42087877
Molar Refractivity
39.0599
Polarizability
13.807897
Polar Surface Area
63.6
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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