Molecule

ID:56479

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO₂
Molecular Mass
353.842
Exact Mass
353.11825657
Charge
0
InChI
InChI=1S/C21H20ClNO2/c1-4-9-25-16-7-5-15(6-8-16)19-12-18(21(22)24)17-11-13(2)10-14(3)20(17)23-19/h5-8,10-12H,4,9H2,1-3H3
InChIKey
TWFNFTLVXVVATF-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccc(cc1)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)OCCC)C(=O)Cl)cc(cc2C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
6.103346
LogD (pH = 7.4)
6.10339
Log P
6.1033907
Molar Refractivity
101.6764
Polarizability
41.414906
Polar Surface Area
39.19
Rotatable Bonds
5
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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