Molecule

ID:55249

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃Cl₂N₃O
Molecular Mass
332.26862
Exact Mass
331.12181773
Charge
0
InChI
InChI=1S/C15H21N3O.2ClH/c19-15(11-18-7-5-16-6-8-18)17-14-9-12-3-1-2-4-13(12)10-14;;/h1-4,14,16H,5-11H2,(H,17,19);2*1H
InChIKey
LVIWVPJZMZNPKM-UHFFFAOYSA-N
Canonic Smiles
O=C(CN1CCNCC1)NC1Cc2c(C1)cccc2.Cl.Cl
Isomeric Smiles
C(=O)(NC1Cc2c(C1)cccc2)CN1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
15.630331
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.3627086
LogD (pH = 7.4)
-0.86112005
Log P
0.66174775
Molar Refractivity
75.8944
Polarizability
29.70636
Polar Surface Area
44.37
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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