Molecule

ID:28893

General Information
Structure
Molecular Formula
C₁₅H₁₄Cl₃NO
Molecular Mass
330.63676
Exact Mass
329.01409711
Charge
0
InChI
InChI=1S/C15H14Cl3NO/c1-10-8-12(3-5-13(10)16)20-7-6-19-11-2-4-14(17)15(18)9-11/h2-5,8-9,19H,6-7H2,1H3
InChIKey
YTGKWMUMNHASRS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1C)OCCNc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(cc(NCCOc2cc(c(cc2)Cl)C)ccc1Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.411645
LogD (pH = 7.4)
5.4155784
Log P
5.415629
Molar Refractivity
86.2596
Polarizability
32.826347
Polar Surface Area
21.26
Rotatable Bonds
5
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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