Molecule

ID:62329

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆Cl₂N₄
Molecular Mass
251.15614
Exact Mass
250.07520189
Charge
0
InChI
InChI=1S/C9H14N4.2ClH/c10-9-12-5-3-8(13-9)7-2-1-4-11-6-7;;/h3,5,7,11H,1-2,4,6H2,(H2,10,12,13);2*1H
InChIKey
KYLPKGMNDUFYDV-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(n1)C1CCCNC1.Cl.Cl
Isomeric Smiles
n1c(nccc1C1CNCCC1)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.731743
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.9175198
LogD (pH = 7.4)
-1.982235
Log P
0.29045105
Molar Refractivity
52.2378
Polarizability
19.60334
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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