Molecule

ID:55359

General Information
Structure
MolImage
Molecular Formula
C₄H₁₀Cl₂N₄S
Molecular Mass
217.12
Exact Mass
216.0003227
Charge
0
InChI
InChI=1S/C4H8N4S.2ClH/c1-2(5)3-7-8-4(6)9-3;;/h2H,5H2,1H3,(H2,6,8);2*1H
InChIKey
NAHLDPXMIFZSDX-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C(N)C.Cl.Cl
Isomeric Smiles
s1c(nnc1N)C(N)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.124142
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.8958626
LogD (pH = 7.4)
-1.2068521
Log P
-0.62868494
Molar Refractivity
37.8572
Polarizability
13.650736
Polar Surface Area
77.82
Rotatable Bonds
1
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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