Molecule

ID:14036

General Information
Structure
MolImage
Molecular Formula
C₅H₇N₃O₃S
Molecular Mass
189.19238
Exact Mass
189.0208121
Charge
0
InChI
InChI=1S/C5H7N3O3S/c9-2-1-6-4-3(5(10)11)7-12-8-4/h9H,1-2H2,(H,6,8)(H,10,11)
InChIKey
UJRZQEJWENVVNG-UHFFFAOYSA-N
Canonic Smiles
OCCNc1nsnc1C(=O)O
Isomeric Smiles
c1(c(nsn1)NCCO)C(=O)O
Calculated Properties
JChem
Acid pKa
3.335514
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.7237716
LogD (pH = 7.4)
-2.9922888
Log P
0.42626435
Molar Refractivity
44.518
Polarizability
15.360092
Polar Surface Area
95.34
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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