Molecule

ID:28992

General Information
Structure
Molecular Formula
C₁₅H₁₃Cl₄NO
Molecular Mass
365.08182
Exact Mass
362.97512476
Charge
0
InChI
InChI=1S/C15H13Cl4NO/c1-9(21-15-5-3-11(17)7-13(15)19)8-20-14-4-2-10(16)6-12(14)18/h2-7,9,20H,8H2,1H3
InChIKey
FBSQJAPMKBIGCK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)NCC(Oc1ccc(cc1Cl)Cl)C
Isomeric Smiles
c1(c(cc(cc1)Cl)Cl)OC(CNc1c(cc(cc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
17.59058
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.9221087
LogD (pH = 7.4)
5.922818
Log P
5.9228272
Molar Refractivity
90.442
Polarizability
34.81728
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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