Molecule

ID:36453

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃ClN₂S
Molecular Mass
252.76302
Exact Mass
252.04879711
Charge
0
InChI
InChI=1S/C12H13ClN2S/c1-12(2)6-7-15(11(16)14-12)10-5-3-4-9(13)8-10/h3-8H,1-2H3,(H,14,16)
InChIKey
POXUBJMUFBPDPZ-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1cc(Cl)ccc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.603014
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.9784482
LogD (pH = 7.4)
3.3729112
Log P
3.9755588
Molar Refractivity
72.1188
Polarizability
27.21177
Polar Surface Area
15.6
Rotatable Bonds
1
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