Molecule

ID:56389

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO
Molecular Mass
337.8426
Exact Mass
337.12334195
Charge
0
InChI
InChI=1S/C21H20ClNO/c1-13-5-10-18-16(11-13)17(20(22)24)12-19(23-18)14-6-8-15(9-7-14)21(2,3)4/h5-12H,1-4H3
InChIKey
QBQZGFFCHFHJOK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c(cc(n2)c1ccc(cc1)C(C)(C)C)C(=O)Cl
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(C(C)(C)C)cc1)ccc(c2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.4133263
LogD (pH = 7.4)
6.413366
Log P
6.4133663
Molar Refractivity
99.5653
Polarizability
40.786224
Polar Surface Area
29.96
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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