Molecule

ID:112539

General Information
Structure
MolImage
Molecular Formula
C₇H₈O₂
Molecular Mass
124.13722
Exact Mass
124.0524295
Charge
0
InChI
InChI=1S/C7H8O2/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChIKey
HCPORNAVHSWTOJ-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccco1
Isomeric Smiles
CCC(=O)c1ccco1
Calculated Properties
JChem
Acid pKa
14.956263
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.2916758
LogD (pH = 7.4)
1.2916758
Log P
1.2916758
Molar Refractivity
33.4786
Polarizability
12.786506
Polar Surface Area
30.21
Rotatable Bonds
2
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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