Molecule

ID:61324

General Information
Structure
Molecular Formula
C₁₃H₈O₄
Molecular Mass
228.20022
Exact Mass
228.04225874
Charge
0
InChI
InChI=1S/C13H8O4/c14-8-3-4-10-11(6-8)17-12(13(10)15)7-9-2-1-5-16-9/h1-7,14H/b12-7-
InChIKey
VWSAKNMQNUDSHW-GHXNOFRVSA-N
Canonic Smiles
Oc1ccc2c(c1)O/C(=C\c1ccco1)/C2=O
Isomeric Smiles
C\1(=C\c2occc2)/C(=O)c2c(O1)cc(cc2)O
Calculated Properties
JChem
Acid pKa
7.647787
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9558983
LogD (pH = 7.4)
1.7661207
Log P
1.9589556
Molar Refractivity
61.4181
Polarizability
22.76711
Polar Surface Area
59.67
Rotatable Bonds
1
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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