Molecule

ID:56808

General Information
Structure
Molecular Formula
C₁₁H₁₃ClOS
Molecular Mass
228.73832
Exact Mass
228.03756372
Charge
0
InChI
InChI=1S/C11H13ClOS/c1-2-7-3-4-9-8(5-7)6-10(14-9)11(12)13/h6-7H,2-5H2,1H3
InChIKey
CIADOBQJUAUMFH-UHFFFAOYSA-N
Canonic Smiles
CCC1CCc2c(C1)cc(s2)C(=O)Cl
Isomeric Smiles
c1(sc2c(c1)CC(CC2)CC)C(=O)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.393321
LogD (pH = 7.4)
4.393321
Log P
4.393321
Molar Refractivity
60.6325
Polarizability
22.932407
Polar Surface Area
17.07
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