Molecule

ID:46243

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇Cl₂NO
Molecular Mass
332.30838
Exact Mass
331.14696985
Charge
0
InChI
InChI=1S/C17H26ClNO.ClH/c1-3-13(2)16-12-15(18)4-5-17(16)20-11-8-14-6-9-19-10-7-14;/h4-5,12-14,19H,3,6-11H2,1-2H3;1H
InChIKey
XLNUWFVVCXIANE-UHFFFAOYSA-N
Canonic Smiles
CCC(c1cc(Cl)ccc1OCCC1CCNCC1)C.Cl
Isomeric Smiles
c1(c(ccc(c1)Cl)OCCC1CCNCC1)C(CC)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3485851
LogD (pH = 7.4)
1.8049752
Log P
4.580171
Molar Refractivity
85.7702
Polarizability
33.840378
Polar Surface Area
21.26
Rotatable Bonds
6
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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