Molecule

ID:71892

General Information
Structure
Molecular Formula
C₇H₁₃N₅OS
Molecular Mass
215.27602
Exact Mass
215.08408106
Charge
0
InChI
InChI=1S/C7H13N5OS/c8-12-6(9-10-7(12)14)5-11-1-3-13-4-2-11/h1-5,8H2,(H,10,14)
InChIKey
AOECCYODDGFWKV-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1N)CN1CCOCC1
Isomeric Smiles
n1(c(nnc1CN1CCOCC1)S)N
Calculated Properties
JChem
Acid pKa
7.606849
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5142866
LogD (pH = 7.4)
-1.6977563
Log P
-1.4977549
Molar Refractivity
59.5511
Polarizability
21.21894
Polar Surface Area
69.2
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