Molecule

ID:13482

General Information
Structure
Molecular Formula
C₅H₆N₂O₃S
Molecular Mass
174.17774
Exact Mass
174.00991306
Charge
0
InChI
InChI=1S/C5H6N2O3S/c6-5-7-3(8)1-2(11-5)4(9)10/h2H,1H2,(H,9,10)(H2,6,7,8)
InChIKey
VVWUMKXFIHHFOT-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=N)SC(C1)C(=O)O
Isomeric Smiles
C1(CC(=O)NC(=N)S1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.560917
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.2879136
LogD (pH = 7.4)
-3.7086854
Log P
-0.51956904
Molar Refractivity
48.5409
Polarizability
14.946447
Polar Surface Area
90.25
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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