Molecule

ID:81541

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₂O
Molecular Mass
290.78786
Exact Mass
290.11859092
Charge
0
InChI
InChI=1S/C16H19ClN2O/c1-11-6-5-7-12(8-11)10-19-13(15(17)20)9-14(18-19)16(2,3)4/h5-9H,10H2,1-4H3
InChIKey
WXSHPSYDSRQNLW-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)Cn1nc(cc1C(=O)Cl)C(C)(C)C
Isomeric Smiles
n1c(cc(n1Cc1cccc(c1)C)C(=O)Cl)C(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.680796
LogD (pH = 7.4)
4.6808205
Log P
4.6808205
Molar Refractivity
93.9013
Polarizability
31.294027
Polar Surface Area
34.89
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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