Molecule

ID:55671

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₂N₂S
Molecular Mass
305.26642
Exact Mass
304.05677495
Charge
0
InChI
InChI=1S/C13H16N2S.2ClH/c1-10(2)14-8-12-9-15-13(16-12)11-6-4-3-5-7-11;;/h3-7,9-10,14H,8H2,1-2H3;2*1H
InChIKey
BIXNKZMEFXGBNK-UHFFFAOYSA-N
Canonic Smiles
CC(NCc1cnc(s1)c1ccccc1)C.Cl.Cl
Isomeric Smiles
c1(ncc(s1)CNC(C)C)c1ccccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.0694605
LogD (pH = 7.4)
1.5193074
Log P
3.12098
Molar Refractivity
78.5675
Polarizability
27.293242
Polar Surface Area
24.92
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