Molecule

ID:120714

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Cl₂N₄
Molecular Mass
289.20412
Exact Mass
288.09085196
Charge
0
InChI
InChI=1S/C12H17ClN4.ClH/c13-10-15-7-17(16-10)12-4-8-1-9(5-12)3-11(14,2-8)6-12;/h7-9H,1-6,14H2;1H
InChIKey
TYOQRVAPGIZLMJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncn(n1)C12CC3CC(C1)CC(C2)(C3)N.Cl
Isomeric Smiles
C12(n3nc(nc3)Cl)CC3(CC(C2)CC(C1)C3)N.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8111409
LogD (pH = 7.4)
-1.6597284
Log P
1.2196599
Molar Refractivity
78.5469
Polarizability
25.963654
Polar Surface Area
56.73
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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