Molecule

ID:62333

General Information
Structure
Molecular Formula
C₈H₁₄Cl₂N₄
Molecular Mass
237.12956
Exact Mass
236.05955183
Charge
0
InChI
InChI=1S/C8H12N4.2ClH/c9-8-11-4-2-7(12-8)6-1-3-10-5-6;;/h2,4,6,10H,1,3,5H2,(H2,9,11,12);2*1H
InChIKey
ZSNNDOFLTZTALU-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)C1CNCC1.Cl.Cl
Isomeric Smiles
n1c(nccc1C1CNCC1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.729408
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.399533
LogD (pH = 7.4)
-3.0861514
Log P
-0.15411763
Molar Refractivity
47.6368
Polarizability
17.763409
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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