Molecule

ID:72150

General Information
Structure
MolImage
Molecular Formula
C₃H₆N₄O₂S
Molecular Mass
162.17034
Exact Mass
162.02114645
Charge
0
InChI
InChI=1S/C3H6N4O2S/c1-10(8,9)3-5-2(4)6-7-3/h1H3,(H3,4,5,6,7)
InChIKey
QLBGRINOCGRGMD-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(n1)S(=O)(=O)C
Isomeric Smiles
c1([nH]nc(n1)S(=O)(=O)C)N
Calculated Properties
JChem
Acid pKa
5.393102
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.0225844
LogD (pH = 7.4)
-2.6084082
Log P
-1.7257932
Molar Refractivity
36.8796
Polarizability
13.624747
Polar Surface Area
101.73
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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