Molecule

ID:121513

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁N₃O₃S
Molecular Mass
193.22414
Exact Mass
193.05211223
Charge
0
InChI
InChI=1S/C5H11N3O3S/c6-8-5(9)7-4-1-2-12(10,11)3-4/h4H,1-3,6H2,(H2,7,8,9)
InChIKey
OVEADRGFQUTXDJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)NC1CCS(=O)(=O)C1
Isomeric Smiles
S1(=O)(=O)CC(NC(=O)NN)CC1
Calculated Properties
JChem
Acid pKa
11.970396
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.657205
LogD (pH = 7.4)
-2.6565688
Log P
-2.65655
Molar Refractivity
43.0744
Polarizability
17.336967
Polar Surface Area
101.29
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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