Molecule

ID:75625

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃S
Molecular Mass
215.7031
Exact Mass
215.02839602
Charge
0
InChI
InChI=1S/C8H10ClN3S/c1-13-8-11-6(9)4-7(12-8)10-5-2-3-5/h4-5H,2-3H2,1H3,(H,10,11,12)
InChIKey
GCUBJNZHGROFOJ-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(NC2CC2)cc(n1)Cl
Isomeric Smiles
n1c(cc(nc1SC)Cl)NC1CC1
Calculated Properties
JChem
Acid pKa
18.93797
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.710758
LogD (pH = 7.4)
2.7137227
Log P
2.7137606
Molar Refractivity
59.0118
Polarizability
21.35662
Polar Surface Area
37.81
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