Molecule

ID:115164

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄OS₂
Molecular Mass
250.30014
Exact Mass
249.99830283
Charge
0
InChI
InChI=1S/C9H6N4OS2/c10-9-11-6-7(16-9)5(12-13-8(6)14)4-2-1-3-15-4/h1-3H,(H2,10,11)(H,13,14)
InChIKey
IFQVPJIWJWUOBJ-UHFFFAOYSA-N
Canonic Smiles
Nc1sc2c(n1)c(=O)[nH]nc2c1cccs1
Isomeric Smiles
c12c(nc(s2)N)c(=O)[nH]nc1c1sccc1
Calculated Properties
JChem
Acid pKa
10.4003525
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6820226
LogD (pH = 7.4)
1.6816434
Log P
1.6820276
Molar Refractivity
61.8531
Polarizability
22.332798
Polar Surface Area
80.37
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