Molecule

ID:116524

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂S₂
Molecular Mass
311.42298
Exact Mass
311.0762188
Charge
0
InChI
InChI=1S/C13H17N3O2S2/c1-9-7-10(18-16-9)3-2-6-19-8-11-4-5-12(20-11)13(14)15-17/h4-5,7,17H,2-3,6,8H2,1H3,(H2,14,15)
InChIKey
MAEGOZUKUYPEPV-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(s1)CSCCCc1onc(c1)C)\N
Isomeric Smiles
c1(sc(cc1)CSCCCc1onc(c1)C)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
10.304131
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4203393
LogD (pH = 7.4)
2.4202712
Log P
2.4208164
Molar Refractivity
83.4865
Polarizability
31.117805
Polar Surface Area
84.64
Rotatable Bonds
7
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