Molecule

ID:18656

General Information
Structure
Molecular Formula
C₉H₁₂OS
Molecular Mass
168.25598
Exact Mass
168.060886
Charge
0
InChI
InChI=1S/C9H12OS/c1-2-3-4-8-5-6-9(7-10)11-8/h5-7H,2-4H2,1H3
InChIKey
YVJZBWYUBZHTKJ-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(s1)C=O
Isomeric Smiles
s1c(ccc1CCCC)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.5781963
LogD (pH = 7.4)
3.5781963
Log P
3.5781963
Molar Refractivity
48.3142
Polarizability
18.173296
Polar Surface Area
17.07
Rotatable Bonds
4
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