Molecule

ID:68931

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₂
Molecular Mass
112.12652
Exact Mass
112.0524295
Charge
0
InChI
InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1-2,5H,3-4H2,(H,7,8)
InChIKey
XVSYDLITVYBCBD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC=CC1
Isomeric Smiles
C1(CC=CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.6084776
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.14068915
LogD (pH = 7.4)
-1.6356341
Log P
1.0836662
Molar Refractivity
30.3615
Polarizability
11.343062
Polar Surface Area
37.3
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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