Molecule

ID:110678

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀O₄
Molecular Mass
218.2054
Exact Mass
218.0579088
Charge
0
InChI
InChI=1S/C12H10O4/c13-11(14)10(12(15)16)8-4-7-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)/b7-4+
InChIKey
BLPUXJIIRIWMSQ-QPJJXVBHSA-N
Canonic Smiles
OC(=O)C(=C/C=C/c1ccccc1)C(=O)O
Isomeric Smiles
OC(=O)C(=C/C=C/c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6742141
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4155732
LogD (pH = 7.4)
-3.711298
Log P
2.250545
Molar Refractivity
59.4528
Polarizability
22.01219
Polar Surface Area
74.6
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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