Molecule

ID:36693

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₅S
Molecular Mass
259.33012
Exact Mass
259.08916644
Charge
0
InChI
InChI=1S/C12H13N5S/c1-6-9(7-4-2-3-5-8(7)14-6)10-15-11(13)17-12(18)16-10/h2-5,10,14H,1H3,(H4,13,15,16,17,18)
InChIKey
DPYSTHUPQMJHCC-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1c(C)[nH]c2c1cccc2)N
Isomeric Smiles
c1(C2N=C(N=C(N2)S)N)c([nH]c2c1cccc2)C
Calculated Properties
JChem
Acid pKa
2.609247
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.6849737
LogD (pH = 7.4)
2.685526
Log P
2.6855304
Molar Refractivity
73.6239
Polarizability
28.895708
Polar Surface Area
78.56
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