Molecule

ID:55129

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂Cl₂N₂S
Molecular Mass
227.15458
Exact Mass
226.00982475
Charge
0
InChI
InChI=1S/C7H10N2S.2ClH/c8-4-6-10-7-3-1-2-5-9-7;;/h1-3,5H,4,6,8H2;2*1H
InChIKey
BGIQYSPQXGGCOU-UHFFFAOYSA-N
Canonic Smiles
NCCSc1ccccn1.Cl.Cl
Isomeric Smiles
c1cc(ncc1)SCCN.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.062567
LogD (pH = 7.4)
-1.093792
Log P
0.9215788
Molar Refractivity
45.1265
Polarizability
17.704803
Polar Surface Area
38.91
Rotatable Bonds
3
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