Molecule

ID:115647

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈O
Molecular Mass
168.19132
Exact Mass
168.05751488
Charge
0
InChI
InChI=1S/C12H8O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2
InChIKey
JBXIOAKUBCTDES-UHFFFAOYSA-N
Canonic Smiles
O=C1Cc2c3c1cccc3ccc2
Isomeric Smiles
C1(=O)c2c3c(C1)cccc3ccc2
Calculated Properties
JChem
Acid pKa
13.115986
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.381464
LogD (pH = 7.4)
2.3814633
Log P
2.381464
Molar Refractivity
51.5749
Polarizability
20.92838
Polar Surface Area
17.07
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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