Molecule

ID:39446

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₆
Molecular Mass
383.39454
Exact Mass
383.1368874
Charge
0
InChI
InChI=1S/C21H21NO6/c23-19(24)10-9-13(11-20(25)26)22-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H,22,27)(H,23,24)(H,25,26)
InChIKey
JJSUQIKTDAOMSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)O
Isomeric Smiles
C(CC(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6711228
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.20777595
LogD (pH = 7.4)
-3.4958847
Log P
2.77699
Molar Refractivity
99.9918
Polarizability
40.046955
Polar Surface Area
112.93
Rotatable Bonds
9
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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