Molecule

ID:63019

General Information
Structure
Molecular Formula
C₁₂H₁₈Cl₂N₄
Molecular Mass
289.20412
Exact Mass
288.09085196
Charge
0
InChI
InChI=1S/C12H16N4.2ClH/c1-16-12-10(5-3-7-14-12)11(15-16)9-4-2-6-13-8-9;;/h3,5,7,9,13H,2,4,6,8H2,1H3;2*1H
InChIKey
DVSRABQBLNJRQO-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(c2c1nccc2)C1CCCNC1.Cl.Cl
Isomeric Smiles
n1c(c2c(n1C)nccc2)C1CNCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.248797
LogD (pH = 7.4)
-1.416067
Log P
0.9606289
Molar Refractivity
73.9539
Polarizability
24.772707
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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