Molecule

ID:62342

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈Cl₂N₄
Molecular Mass
313.22552
Exact Mass
312.09085196
Charge
0
InChI
InChI=1S/C14H16N4.2ClH/c1-2-8-16-14(5-1)18-11-6-7-13(17-10-11)12-4-3-9-15-12;;/h1-2,5-8,10,12,15H,3-4,9H2,(H,16,18);2*1H
InChIKey
WBCSBQSJCQUPIM-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1ccc(cn1)Nc1ccccn1.Cl.Cl
Isomeric Smiles
n1c(C2NCCC2)ccc(Nc2ncccc2)c1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.305645
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.5522375
LogD (pH = 7.4)
-0.23972568
Log P
1.8298588
Molar Refractivity
70.556
Polarizability
27.42941
Polar Surface Area
49.84
Rotatable Bonds
3
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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