Molecule

ID:62190

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈Cl₂N₄
Molecular Mass
337.24692
Exact Mass
336.09085196
Charge
0
InChI
InChI=1S/C16H16N4.2ClH/c1-11-9-18-7-6-14(11)15-10-19-20-16(15)13-4-2-12(8-17)3-5-13;;/h2-7,9-10H,8,17H2,1H3,(H,19,20);2*1H
InChIKey
FTEIBDPJEZDQOH-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)c1n[nH]cc1c1ccncc1C.Cl.Cl
Isomeric Smiles
c1(c(n[nH]c1)c1ccc(cc1)CN)c1c(cncc1)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.951518
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.66820985
LogD (pH = 7.4)
0.4008348
Log P
2.3792481
Molar Refractivity
81.0035
Polarizability
33.42238
Polar Surface Area
67.59
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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