Molecule

ID:29203

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄Cl₃NO
Molecular Mass
330.63676
Exact Mass
329.01409711
Charge
0
InChI
InChI=1S/C15H14Cl3NO/c1-10(20-15-5-3-2-4-13(15)18)9-19-14-8-11(16)6-7-12(14)17/h2-8,10,19H,9H2,1H3
InChIKey
SBDJGOIJRYKEOJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)NCC(Oc1ccccc1Cl)C)Cl
Isomeric Smiles
c1(NCC(Oc2c(Cl)cccc2)C)cc(ccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
17.153706
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.3183618
LogD (pH = 7.4)
5.318777
Log P
5.318783
Molar Refractivity
85.6372
Polarizability
32.908806
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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