Molecule

ID:47991

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₇Cl₂N₃
Molecular Mass
332.31168
Exact Mass
331.15820324
Charge
0
InChI
InChI=1S/C16H25N3.2ClH/c1-2-5-15(6-3-1)14-18-9-11-19(12-10-18)16-7-4-8-17-13-16;;/h1-3,5-6,16-17H,4,7-14H2;2*1H
InChIKey
VRLIIMCEKKVASC-UHFFFAOYSA-N
Canonic Smiles
C1CCC(CN1)N1CCN(CC1)Cc1ccccc1.Cl.Cl
Isomeric Smiles
N1(CCN(Cc2ccccc2)CC1)C1CNCCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.884173
LogD (pH = 7.4)
-1.3333273
Log P
1.8629233
Molar Refractivity
80.5864
Polarizability
31.915918
Polar Surface Area
18.51
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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