Molecule

ID:55737

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄Cl₂N₄S
Molecular Mass
245.17316
Exact Mass
244.03162283
Charge
0
InChI
InChI=1S/C6H12N4S.2ClH/c1-3(2)4(7)5-9-10-6(8)11-5;;/h3-4H,7H2,1-2H3,(H2,8,10);2*1H
InChIKey
HMSCBBLJSOVFOA-UHFFFAOYSA-N
Canonic Smiles
NC(c1nnc(s1)N)C(C)C.Cl.Cl
Isomeric Smiles
c1(sc(nn1)N)C(N)C(C)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.122696
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1461778
LogD (pH = 7.4)
-0.45278463
Log P
0.2588103
Molar Refractivity
46.8528
Polarizability
17.302357
Polar Surface Area
77.82
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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