Molecule

ID:80768

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈O
Molecular Mass
190.28142
Exact Mass
190.1357652
Charge
0
InChI
InChI=1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3
InChIKey
CTTYWXDVWGKHKJ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C)c(C(=O)C)c(c(c1C)C)C
Isomeric Smiles
O=C(c1c(c(c(c(c1C)C)C)C)C)C
Calculated Properties
JChem
Acid pKa
16.476906
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.098
LogD (pH = 7.4)
4.098
Log P
4.098
Molar Refractivity
61.6668
Polarizability
22.9046
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
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation