Molecule
ID:84394
General Information
Molecular Formula
C₁₆H₁₈Cl₂N₂O
Molecular Mass
325.23292
Exact Mass
324.07961857
Charge
0
InChI
InChI=1S/C16H18Cl2N2O/c17-13-4-12(5-14(18)19-13)15(21)20-16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11H,1-3,6-8H2,(H,20,21)
InChIKey
FAQJOJWRHNIMRB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cc(Cl)nc(c1)Cl)NC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NC12CC3CC(C1)CC(C2)C3)Cl
Calculated Properties
JChem
Acid pKa
13.685754
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.569738
LogD (pH = 7.4)
3.5697396
Log P
3.5697398
Molar Refractivity
85.2252
Polarizability
32.409687
Polar Surface Area
41.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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