Molecule

ID:36679

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₅S
Molecular Mass
245.30354
Exact Mass
245.07351638
Charge
0
InChI
InChI=1S/C11H11N5S/c12-10-14-9(15-11(17)16-10)7-5-13-8-4-2-1-3-6(7)8/h1-5,9,13H,(H4,12,14,15,16,17)
InChIKey
VZALEWJNMKUIDQ-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1c[nH]c2c1cccc2)N
Isomeric Smiles
C1(c2c[nH]c3c2cccc3)N=C(N=C(N1)S)N
Calculated Properties
JChem
Acid pKa
2.581332
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
2.4854472
LogD (pH = 7.4)
2.485965
Log P
2.4859693
Molar Refractivity
68.4742
Polarizability
27.132095
Polar Surface Area
78.56
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