Molecule

ID:29481

General Information
Structure
Molecular Formula
C₁₇H₁₉Cl₂NO₂
Molecular Mass
340.24426
Exact Mass
339.07928421
Charge
0
InChI
InChI=1S/C17H19Cl2NO2/c1-3-21-15-6-4-5-14(10-15)20-11-12(2)22-17-8-7-13(18)9-16(17)19/h4-10,12,20H,3,11H2,1-2H3
InChIKey
DVHBIVZMQPBTOA-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)NCC(Oc1ccc(cc1Cl)Cl)C
Isomeric Smiles
c1(c(cc(cc1)Cl)Cl)OC(CNc1cc(OCC)ccc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.9065847
LogD (pH = 7.4)
4.913782
Log P
4.9138746
Molar Refractivity
92.0442
Polarizability
35.379715
Polar Surface Area
30.49
Rotatable Bonds
7
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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