Molecule

ID:71895

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅S
Molecular Mass
275.37258
Exact Mass
275.12046657
Charge
0
InChI
InChI=1S/C13H17N5S/c14-18-12(15-16-13(18)19)9-17-7-6-11(8-17)10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,16,19)
InChIKey
YSYSMHTYFJCHNR-UHFFFAOYSA-N
Canonic Smiles
Nn1c(nnc1S)CN1CCC(C1)c1ccccc1
Isomeric Smiles
n1(c(nnc1CN1CC(CC1)c1ccccc1)S)N
Calculated Properties
JChem
Acid pKa
7.7993026
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.8076067
LogD (pH = 7.4)
0.35350844
Log P
0.2998621
Molar Refractivity
82.5842
Polarizability
29.982721
Polar Surface Area
59.97
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