Molecule

ID:113113

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂O
Molecular Mass
194.31318
Exact Mass
194.16706532
Charge
0
InChI
InChI=1S/C13H22O/c1-2-12(14)13-6-9-3-10(7-13)5-11(4-9)8-13/h9-12,14H,2-8H2,1H3
InChIKey
MOIZSTYCKHOFQK-UHFFFAOYSA-N
Canonic Smiles
CCC(C12CC3CC(C2)CC(C1)C3)O
Isomeric Smiles
C12(CC3CC(C2)CC(C1)C3)C(O)CC
Calculated Properties
JChem
Acid pKa
19.81869
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8464098
LogD (pH = 7.4)
2.84641
Log P
2.84641
Molar Refractivity
57.3886
Polarizability
23.111126
Polar Surface Area
20.23
Rotatable Bonds
2
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
暂无数据
点击上传数据
References
Bioactivity
Navigation