Molecule

ID:58981

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃S
Molecular Mass
181.25804
Exact Mass
181.06736837
Charge
0
InChI
InChI=1S/C8H11N3S/c1-6-3-2-4-7(5-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
InChIKey
JDWNBXPSQBZKSC-UHFFFAOYSA-N
Canonic Smiles
NNC(=S)Nc1cccc(c1)C
Isomeric Smiles
C(=S)(Nc1cc(ccc1)C)NN
Calculated Properties
JChem
Acid pKa
9.495824
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.977857
LogD (pH = 7.4)
1.98085
Log P
1.984226
Molar Refractivity
57.1139
Polarizability
21.083782
Polar Surface Area
50.08
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