Molecule

ID:115752

General Information
Structure
Molecular Formula
C₉H₆O
Molecular Mass
130.14334
Exact Mass
130.04186481
Charge
0
InChI
InChI=1S/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
InChIKey
JITPLZPWKYUTDM-UHFFFAOYSA-N
Canonic Smiles
C#CC(=O)c1ccccc1
Isomeric Smiles
C(#C)C(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
18.649672
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9362087
LogD (pH = 7.4)
1.9362087
Log P
1.9362087
Molar Refractivity
39.6011
Polarizability
14.810913
Polar Surface Area
17.07
Rotatable Bonds
1
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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