Molecule

ID:54817

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃S₂
Molecular Mass
199.29646
Exact Mass
199.0237893
Charge
0
InChI
InChI=1S/C7H9N3S2/c1-5(9-10-7(8)11)6-3-2-4-12-6/h2-4H,1H3,(H3,8,10,11)/b9-5+
InChIKey
PJVHAJJEMJNPHN-WEVVVXLNSA-N
Canonic Smiles
NC(=S)N/N=C(/c1cccs1)\C
Isomeric Smiles
s1c(/C(=N/NC(=S)N)/C)ccc1
Calculated Properties
JChem
Acid pKa
11.652927
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.4232874
LogD (pH = 7.4)
1.4233047
Log P
1.4233109
Molar Refractivity
54.9413
Polarizability
20.940804
Polar Surface Area
50.41
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