Molecule

ID:37601

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₄OS
Molecular Mass
308.78652
Exact Mass
308.04985974
Charge
0
InChI
InChI=1S/C13H13ClN4OS/c1-7-2-3-9(5-10(7)14)18-6-8(4-11(18)19)12-16-17-13(15)20-12/h2-3,5,8H,4,6H2,1H3,(H2,15,17)
InChIKey
RJTQSULJHIPADR-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(CN1c1ccc(c(c1)Cl)C)c1nnc(s1)N
Isomeric Smiles
N1(C(=O)CC(c2sc(nn2)N)C1)c1cc(c(cc1)C)Cl
Calculated Properties
JChem
Acid pKa
14.165036
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7481663
LogD (pH = 7.4)
1.7481695
Log P
1.7481697
Molar Refractivity
80.224
Polarizability
29.52524
Polar Surface Area
72.11
Rotatable Bonds
2
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