Molecule

ID:46231

General Information
Structure
Molecular Formula
C₁₈H₂₉Cl₂NO
Molecular Mass
346.33496
Exact Mass
345.16261991
Charge
0
InChI
InChI=1S/C18H28ClNO.ClH/c1-4-18(2,3)15-5-6-17(16(19)13-15)21-12-9-14-7-10-20-11-8-14;/h5-6,13-14,20H,4,7-12H2,1-3H3;1H
InChIKey
JSWQWYGSCWIXLJ-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Cl)OCCC1CCNCC1)(C)C.Cl
Isomeric Smiles
c1(cc(c(cc1)OCCC1CCNCC1)Cl)C(CC)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6486323
LogD (pH = 7.4)
2.1050222
Log P
4.880218
Molar Refractivity
90.2453
Polarizability
35.70914
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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