Molecule

ID:44246

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃S
Molecular Mass
267.77766
Exact Mass
267.05969614
Charge
0
InChI
InChI=1S/C12H14ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3,(H,15,17)
InChIKey
NPNVFRBBSDZLNK-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c(S)nnc1c1cccc(c1)Cl)C
Isomeric Smiles
n1(c(nnc1S)c1cc(Cl)ccc1)CC(C)C
Calculated Properties
JChem
Acid pKa
7.679078
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.765756
LogD (pH = 7.4)
3.593519
Log P
3.7685754
Molar Refractivity
85.2594
Polarizability
28.746525
Polar Surface Area
30.71
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