Molecule

ID:62332

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄Cl₂N₄
Molecular Mass
237.12956
Exact Mass
236.05955183
Charge
0
InChI
InChI=1S/C8H12N4.2ClH/c9-8-11-5-3-7(12-8)6-2-1-4-10-6;;/h3,5-6,10H,1-2,4H2,(H2,9,11,12);2*1H
InChIKey
ONSJKNITFBGNGC-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)C1CCCN1.Cl.Cl
Isomeric Smiles
n1c(nccc1C1NCCC1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.476042
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.960357
LogD (pH = 7.4)
-1.6537112
Log P
0.15717
Molar Refractivity
47.3808
Polarizability
17.838455
Polar Surface Area
63.83
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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