Molecule

ID:29075

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄Cl₃NO
Molecular Mass
330.63676
Exact Mass
329.01409711
Charge
0
InChI
InChI=1S/C15H14Cl3NO/c1-10(20-11-5-3-2-4-6-11)9-19-15-8-13(17)12(16)7-14(15)18/h2-8,10,19H,9H2,1H3
InChIKey
HKQLPYTYXBIHEU-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccccc1)CNc1cc(Cl)c(cc1Cl)Cl
Isomeric Smiles
c1c(c(cc(c1Cl)Cl)Cl)NCC(Oc1ccccc1)C
Calculated Properties
JChem
Acid pKa
16.956667
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.3184724
LogD (pH = 7.4)
5.3187785
Log P
5.318783
Molar Refractivity
85.6372
Polarizability
32.916176
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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