Molecule

ID:23110

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Cl₂N₂O₂
Molecular Mass
339.21644
Exact Mass
338.05888312
Charge
0
InChI
InChI=1S/C16H16Cl2N2O2/c1-9-5-12(6-10(2)16(9)18)22-8-15(21)20-11-3-4-13(17)14(19)7-11/h3-7H,8,19H2,1-2H3,(H,20,21)
InChIKey
JGOZLUFWNBRYAN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(c(c1)N)Cl)COc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
c1(c(cc(cc1C)OCC(=O)Nc1cc(c(cc1)Cl)N)C)Cl
Calculated Properties
JChem
Acid pKa
12.540956
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1335707
LogD (pH = 7.4)
4.133859
Log P
4.133866
Molar Refractivity
91.2755
Polarizability
33.907864
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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