Molecule

ID:38638

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀ClNO₄
Molecular Mass
421.8729
Exact Mass
421.10808581
Charge
0
InChI
InChI=1S/C24H20ClNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)
InChIKey
MHQMTMDZWLOODM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1Cl)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cccc(c1Cl)C(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.1480327
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.733865
LogD (pH = 7.4)
2.033717
Log P
5.1018505
Molar Refractivity
113.8702
Polarizability
45.451077
Polar Surface Area
75.63
Rotatable Bonds
7
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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