Molecule

ID:31980

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₄S
Molecular Mass
205.19178
Exact Mass
205.01572672
Charge
0
InChI
InChI=1S/C5H7N3O4S/c9-4(10)1-2-13(11,12)5-6-3-7-8-5/h3H,1-2H2,(H,9,10)(H,6,7,8)
InChIKey
UMBLJVCSCURISE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCS(=O)(=O)c1n[nH]cn1
Isomeric Smiles
c1(S(=O)(=O)CCC(=O)O)nc[nH]n1
Calculated Properties
JChem
Acid pKa
2.8464289
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-3.6411774
LogD (pH = 7.4)
-5.132833
Log P
-1.02281
Molar Refractivity
43.5701
Polarizability
16.78865
Polar Surface Area
113.01
Rotatable Bonds
4
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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