Molecule

ID:5545

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+
InChIKey
RDRDHXDYMGUCKE-VCABWLAWSA-N
Canonic Smiles
O=C(c1ccccc1)/C=C/C=C(\C(=O)O)/O
Isomeric Smiles
c1cccc(c1)C(=O)/C=C/C=C(/O)\C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.71
LogD (pH = 5.5)
-0.51
Log P
1.72
Rotatable Bonds
4
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.25
Polar Surface Area
74.60
Polarizability
21.86
Molar Refractivity
60.71
LOG S
-2.73
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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