Molecule
ID:34176
General Information
Molecular Formula
C₁₉H₂₃Cl₂N₃O₂
Molecular Mass
396.31082
Exact Mass
395.11673235
Charge
0
InChI
InChI=1S/C19H23Cl2N3O2/c20-16-2-1-13(9-17(16)21)14-10-18(25)15(19(26)11-14)12-23-5-8-24-6-3-22-4-7-24/h1-2,9,12,14,22-23H,3-8,10-11H2/b15-12-
InChIKey
NSKLGDSSSZTONS-QINSGFPZSA-N
Canonic Smiles
O=C1CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1ccc(c(c1)Cl)Cl
Isomeric Smiles
C1(=O)CC(CC(=O)/C/1=C\NCCN1CCNCC1)c1cc(c(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
18.091871
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.47015303
LogD (pH = 7.4)
0.9726281
Log P
2.588834
Molar Refractivity
104.756
Polarizability
40.689903
Polar Surface Area
61.44
Rotatable Bonds
5
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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