Molecule
ID:122738
General Information
Molecular Formula
C₁₅H₁₇Cl₂N₃
Molecular Mass
310.22158
Exact Mass
309.07995292
Charge
0
InChI
InChI=1S/C15H15N3.2ClH/c16-12-7-8-13-14(10-12)18-15(17-13)9-6-11-4-2-1-3-5-11;;/h1-5,7-8,10H,6,9,16H2,(H,17,18);2*1H
InChIKey
MCSKWFWBQIUZOD-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nc([nH]2)CCc1ccccc1.Cl.Cl
Isomeric Smiles
n1c([nH]c2c1cc(N)cc2)CCc1ccccc1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.509168
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.4694602
LogD (pH = 7.4)
2.395832
Log P
2.8325512
Molar Refractivity
73.4325
Polarizability
28.972347
Polar Surface Area
54.7
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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