Molecule

ID:23128

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁Cl₃N₂O₂
Molecular Mass
345.60834
Exact Mass
343.98861064
Charge
0
InChI
InChI=1S/C14H11Cl3N2O2/c15-8-1-4-13(11(17)5-8)21-7-14(20)19-9-2-3-10(16)12(18)6-9/h1-6H,7,18H2,(H,19,20)
InChIKey
VSNKJQGDDJYBKW-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)N)Cl)COc1ccc(cc1Cl)Cl
Isomeric Smiles
c1(cc(NC(=O)COc2c(cc(cc2)Cl)Cl)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
12.539759
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.710861
LogD (pH = 7.4)
3.7110622
Log P
3.711068
Molar Refractivity
85.9979
Polarizability
32.342873
Polar Surface Area
64.35
Rotatable Bonds
4
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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