Molecule

ID:3576

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀O
Molecular Mass
192.2973
Exact Mass
192.15141526
Charge
0
InChI
InChI=1S/C13H20O/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11,14H,2-7H2,1H3
InChIKey
KNDDEFBFJLKPFE-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCc1ccc(cc1)O
Isomeric Smiles
CCCCCCCc1ccc(O)cc1
Calculated Properties
JChem
Acid pKa
10.306872
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.8505073
LogD (pH = 7.4)
4.849979
Log P
4.850514
Molar Refractivity
60.6861
Polarizability
23.781033
Polar Surface Area
20.23
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.01
LOG S
-4.23
Solubility (Water)
1.14e-02 g/l
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