Molecule

ID:39282

General Information
Structure
Molecular Formula
C₂₄H₂₁NO₄
Molecular Mass
387.42784
Exact Mass
387.14705816
Charge
0
InChI
InChI=1S/C24H21NO4/c26-23(27)14-22(16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)
InChIKey
PTSLRPMRTOVHAB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccccc1)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cccc(c1)C(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
4.2740755
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2489588
LogD (pH = 7.4)
1.516091
Log P
4.4978056
Molar Refractivity
109.0654
Polarizability
43.59756
Polar Surface Area
75.63
Rotatable Bonds
7
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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