Molecule

ID:38504

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₉NO₄
Molecular Mass
361.39056
Exact Mass
361.13140809
Charge
0
InChI
InChI=1S/C22H19NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-11,15,20H,12-13H2,(H,23,26)(H,24,25)
InChIKey
CAJPYTWWPGMENX-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1C=CC=C(C1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1=CC=C(CC1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1480904
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.2970276
LogD (pH = 7.4)
0.5968624
Log P
3.664958
Molar Refractivity
103.0912
Polarizability
40.153934
Polar Surface Area
75.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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