Molecule

ID:62936

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄Cl₂N₄O₂S
Molecular Mass
277.17196
Exact Mass
276.02145207
Charge
0
InChI
InChI=1S/C6H12N4O2S.2ClH/c1-13(11,12)9-6-2-4-8-10(6)5-3-7;;/h2,4,9H,3,5,7H2,1H3;2*1H
InChIKey
KUEFJIJGRHMIHP-UHFFFAOYSA-N
Canonic Smiles
NCCn1nccc1NS(=O)(=O)C.Cl.Cl
Isomeric Smiles
c1(NS(=O)(=O)C)n(ncc1)CCN.Cl.Cl
Calculated Properties
JChem
Acid pKa
10.648884
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-4.902618
LogD (pH = 7.4)
-3.835603
Log P
-2.0997531
Molar Refractivity
58.8477
Polarizability
19.501345
Polar Surface Area
90.01
Rotatable Bonds
3
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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