Molecule

ID:103036

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₄S
Molecular Mass
176.19846
Exact Mass
176.01566715
Charge
0
InChI
InChI=1S/C7H4N4S/c8-11-10-7-3-1-6(2-4-7)9-5-12/h1-4H
InChIKey
XMPGXADJZXSISQ-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccc(cc1)N=C=S
Isomeric Smiles
[N-]=[N+]=Nc1ccc(cc1)N=C=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3119538
LogD (pH = 7.4)
3.3015413
Log P
3.4154406
Molar Refractivity
53.4085
Polarizability
18.251282
Polar Surface Area
41.79
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
References
Bioactivity
Navigation