Molecule
ID:42110
General Information
Molecular Formula
C₇H₇N₃OS
Molecular Mass
181.21498
Exact Mass
181.03098286
Charge
0
InChI
InChI=1S/C7H7N3OS/c1-4-6(5(2)11)12-7-8-3-9-10(4)7/h3H,1-2H3
InChIKey
KXOWOWVIBUGLEU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1sc2n(c1C)ncn2
Isomeric Smiles
c12n(c(c(s1)C(=O)C)C)ncn2
Calculated Properties
JChem
Acid pKa
14.48325
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.6618918
LogD (pH = 7.4)
0.66189986
Log P
0.6619
Molar Refractivity
67.6643
Polarizability
16.704939
Polar Surface Area
47.26
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...