Molecule
ID:83396
General Information
Molecular Formula
C₁₈H₂₀ClNO₂
Molecular Mass
317.8099
Exact Mass
317.11825657
Charge
0
InChI
InChI=1S/C18H20ClNO2/c1-5-22-17(21)14(12-20)8-11-16(19)13-6-9-15(10-7-13)18(2,3)4/h6-11H,5H2,1-4H3
InChIKey
WYSOQYZTULQLTI-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C(=C/C=C(/c1ccc(cc1)C(C)(C)C)\Cl)/C#N
Isomeric Smiles
N#C/C(=C\C=C(\c1ccc(cc1)C(C)(C)C)/Cl)/C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.910315
LogD (pH = 7.4)
4.910315
Log P
4.910315
Molar Refractivity
91.3319
Polarizability
34.36424
Polar Surface Area
50.09
Rotatable Bonds
6
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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