Molecule

ID:121268

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉Cl₂N₃
Molecular Mass
324.24816
Exact Mass
323.09560298
Charge
0
InChI
InChI=1S/C16H17N3.2ClH/c1-11-2-8-14-15(10-11)19-16(18-14)9-5-12-3-6-13(17)7-4-12;;/h2-4,6-8,10H,5,9,17H2,1H3,(H,18,19);2*1H
InChIKey
UCSQPLZREMHTNO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)CCc1nc2c([nH]1)ccc(c2)C.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)CCc1ccc(N)cc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.828737
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.3245285
LogD (pH = 7.4)
3.282574
Log P
3.3459725
Molar Refractivity
78.4737
Polarizability
30.742546
Polar Surface Area
54.7
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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