Molecule

ID:33873

General Information
Structure
MolImage
Molecular Formula
C₇H₅N₅S₂
Molecular Mass
223.2781
Exact Mass
222.99863719
Charge
0
InChI
InChI=1S/C7H5N5S2/c8-6-11-12-5(4-2-1-3-13-4)9-10-7(12)14-6/h1-3H,(H2,8,11)
InChIKey
XEMVVTSATQCRRK-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(s1)nnc2c1cccs1
Isomeric Smiles
n12c(sc(n2)N)nnc1c1sccc1
Calculated Properties
JChem
Acid pKa
14.5590315
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1057997
LogD (pH = 7.4)
1.1057999
Log P
1.1058
Molar Refractivity
87.9905
Polarizability
20.41243
Polar Surface Area
69.1
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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