Molecule

ID:47004

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇Cl₂NO
Molecular Mass
332.30838
Exact Mass
331.14696985
Charge
0
InChI
InChI=1S/C17H26ClNO.ClH/c1-4-17(2,3)14-5-6-16(15(18)11-14)20-12-13-7-9-19-10-8-13;/h5-6,11,13,19H,4,7-10,12H2,1-3H3;1H
InChIKey
MVYYSCHYETWCNW-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Cl)OCC1CCNCC1)(C)C.Cl
Isomeric Smiles
c1(cc(c(OCC2CCNCC2)cc1)Cl)C(CC)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2821822
LogD (pH = 7.4)
1.7429531
Log P
4.513603
Molar Refractivity
85.5673
Polarizability
33.865276
Polar Surface Area
21.26
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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