Molecule

ID:22728

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Cl₂N₂O₂
Molecular Mass
339.21644
Exact Mass
338.05888312
Charge
0
InChI
InChI=1S/C16H16Cl2N2O2/c1-9-3-5-12(19)8-14(9)20-16(21)10(2)22-15-6-4-11(17)7-13(15)18/h3-8,10H,19H2,1-2H3,(H,20,21)
InChIKey
HUMQKPRTRLANCA-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)OC(C(=O)Nc1cc(N)ccc1C)C
Isomeric Smiles
C(=O)(Nc1cc(N)ccc1C)C(Oc1c(cc(cc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
12.77778
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1730976
LogD (pH = 7.4)
4.1890006
Log P
4.189209
Molar Refractivity
90.7282
Polarizability
34.007263
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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