Molecule

ID:5542

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉O₄-
Molecular Mass
217.19746
Exact Mass
217.05008377
Charge
-1
InChI
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+
InChIKey
QPGAZPBFRAAJBD-XBXARRHUSA-M
Canonic Smiles
O=C(c1ccccc1)C/C=C/C(=O)C(=O)[O-]
Isomeric Smiles
c1cccc(c1)C(=O)C/C=C/C(=O)C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-1.40
LogD (pH = 5.5)
-0.53
Log P
2.09
Rotatable Bonds
5
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.83
Polar Surface Area
74.27
Polarizability
20.63
Molar Refractivity
69.23
LOG S
-2.77
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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