Molecule

ID:71065

General Information
Structure
Molecular Formula
C₁₂H₁₈Cl₂N₄
Molecular Mass
289.20412
Exact Mass
288.09085196
Charge
0
InChI
InChI=1S/C12H16N4.2ClH/c1-9-15-12-11(3-2-6-14-12)16(9)10-4-7-13-8-5-10;;/h2-3,6,10,13H,4-5,7-8H2,1H3;2*1H
InChIKey
LKYCKGIWRDIZIY-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2c(n1C1CCNCC1)cccn2.Cl.Cl
Isomeric Smiles
n1c(n(c2c1nccc2)C1CCNCC1)C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.874582
LogD (pH = 7.4)
-2.2550957
Log P
0.35733512
Molar Refractivity
63.8782
Polarizability
24.785711
Polar Surface Area
42.74
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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