Molecule

ID:42638

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₄
Molecular Mass
178.14154
Exact Mass
178.02660867
Charge
0
InChI
InChI=1S/C9H6O4/c10-3-6-1-7(4-11)9(13)8(2-6)5-12/h1-5,13H
InChIKey
HKAZHQGKWVMFHP-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(C=O)c(c(c1)C=O)O
Isomeric Smiles
c1(c(c(cc(c1)C=O)C=O)O)C=O
Calculated Properties
JChem
Acid pKa
5.215924
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6494447
LogD (pH = 7.4)
0.31902534
Log P
2.1071875
Molar Refractivity
47.7909
Polarizability
16.689756
Polar Surface Area
71.44
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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