Molecule

ID:56387

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₀ClNO
Molecular Mass
337.8426
Exact Mass
337.12334195
Charge
0
InChI
InChI=1S/C21H20ClNO/c1-3-4-5-15-7-9-16(10-8-15)20-13-18(21(22)24)17-12-14(2)6-11-19(17)23-20/h6-13H,3-5H2,1-2H3
InChIKey
IODCKJVBUQAPED-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1nc2ccc(cc2c(c1)C(=O)Cl)C
Isomeric Smiles
c1(c2c(nc(c1)c1ccc(cc1)CCCC)ccc(c2)C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
6.7153964
LogD (pH = 7.4)
6.715437
Log P
6.7154374
Molar Refractivity
99.7436
Polarizability
40.78757
Polar Surface Area
29.96
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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