Molecule

ID:22938

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆Cl₂N₂O₂
Molecular Mass
339.21644
Exact Mass
338.05888312
Charge
0
InChI
InChI=1S/C16H16Cl2N2O2/c1-9-13(19)4-3-5-14(9)20-16(21)10(2)22-15-7-6-11(17)8-12(15)18/h3-8,10H,19H2,1-2H3,(H,20,21)
InChIKey
CKDIHMOZPHBACK-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1Cl)Cl)C)Nc1cccc(c1C)N
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)C(Oc1c(cc(cc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
12.807334
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.184182
LogD (pH = 7.4)
4.1891437
Log P
4.189209
Molar Refractivity
90.7282
Polarizability
34.008087
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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