Molecule

ID:698

General Information
Structure
MolImage
Molecular Formula
C₄H₆N₄O₃S₂
Molecular Mass
222.24544
Exact Mass
221.98813207
Charge
0
InChI
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKey
BZKPWHYZMXOIDC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1nnc(s1)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(N)c1sc(NC(=O)C)nn1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.08
LogD (pH = 5.5)
-1.07
Log P
-1.04
Rotatable Bonds
2
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
6.55
Polar Surface Area
115.04
Polarizability
18.99
Molar Refractivity
47.36
LOG S
-2.13
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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