Molecule

ID:23980

General Information
Structure
Molecular Formula
C₁₆H₂₈Cl₂N₂O
Molecular Mass
335.31232
Exact Mass
334.15786889
Charge
0
InChI
InChI=1S/C16H26N2O.2ClH/c1-13(2)15-5-4-14(3)12-16(15)19-11-10-18-8-6-17-7-9-18;;/h4-5,12-13,17H,6-11H2,1-3H3;2*1H
InChIKey
LEGWHYXHDQFHTD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OCCN1CCNCC1)C(C)C.Cl.Cl
Isomeric Smiles
c1(c(ccc(c1)C)C(C)C)OCCN1CCNCC1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.11033523
LogD (pH = 7.4)
1.2186376
Log P
3.0567212
Molar Refractivity
80.5277
Polarizability
31.616219
Polar Surface Area
24.5
Rotatable Bonds
5
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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