Molecule

ID:13085

General Information
Structure
MolImage
Molecular Formula
C₅H₈Cl₂N₂O₂S
Molecular Mass
231.10022
Exact Mass
229.96835387
Charge
0
InChI
InChI=1S/C5H6N2O2S.2ClH/c6-5-7(1-2-10-5)3-4(8)9;;/h1-2,6H,3H2,(H,8,9);2*1H
InChIKey
OSENPURQRKWKND-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1ccsc1=N.Cl.Cl
Isomeric Smiles
c1n(c(=N)sc1)CC(=O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
2.5205956
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.4159964
LogD (pH = 7.4)
-1.6563476
Log P
-1.4139717
Molar Refractivity
48.7828
Polarizability
14.523005
Polar Surface Area
64.39
Rotatable Bonds
2
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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