Molecule

ID:56388

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO
Molecular Mass
337.8426
Exact Mass
337.12334195
Charge
0
InChI
InChI=1S/C21H20ClNO/c1-13(2)10-15-5-7-16(8-6-15)20-12-18(21(22)24)17-11-14(3)4-9-19(17)23-20/h4-9,11-13H,10H2,1-3H3
InChIKey
WYBBKQFATNEKEQ-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)C)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)CC(C)C)ccc(c2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.557847
LogD (pH = 7.4)
6.5578876
Log P
6.557888
Molar Refractivity
99.6912
Polarizability
40.787445
Polar Surface Area
29.96
Rotatable Bonds
4
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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