Molecule

ID:28902

General Information
Structure
Molecular Formula
C₁₇H₁₉Cl₂NO
Molecular Mass
324.24486
Exact Mass
323.08436959
Charge
0
InChI
InChI=1S/C17H19Cl2NO/c1-3-14(21-15-6-4-5-12(2)9-15)11-20-13-7-8-16(18)17(19)10-13/h4-10,14,20H,3,11H2,1-2H3
InChIKey
GISMBBXAUQWOQJ-UHFFFAOYSA-N
Canonic Smiles
CCC(Oc1cccc(c1)C)CNc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(cc(NCC(Oc2cc(ccc2)C)CC)ccc1Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.746199
LogD (pH = 7.4)
5.750625
Log P
5.750682
Molar Refractivity
90.3976
Polarizability
34.617054
Polar Surface Area
21.26
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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