Molecule

ID:38247

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₃N₄
Molecular Mass
311.63848
Exact Mass
310.0518796
Charge
0
InChI
InChI=1S/C11H14N4.3ClH/c1-2-9-10(8-3-6-12-7-4-8)14-15-11(9)13-5-1;;;/h1-2,5,8,12H,3-4,6-7H2,(H,13,14,15);3*1H
InChIKey
SIUZATYOFGYZFQ-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)c1n[nH]c2c1cccn2.Cl.Cl.Cl
Isomeric Smiles
n1c(c2c([nH]1)nccc2)C1CCNCC1.Cl.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.721334
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.5346465
LogD (pH = 7.4)
-1.7685817
Log P
0.68104535
Molar Refractivity
58.8919
Polarizability
23.010242
Polar Surface Area
53.6
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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