Molecule

ID:39097

General Information
Structure
Molecular Formula
C₂₄H₂₁NO₅
Molecular Mass
403.42724
Exact Mass
403.14197278
Charge
0
InChI
InChI=1S/C24H21NO5/c26-16-7-5-6-15(12-16)13-22(23(27)28)25-24(29)30-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22,26H,13-14H2,(H,25,29)(H,27,28)
InChIKey
QTAKQPPYEQCJTJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1cccc(c1)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1c(cc(cc1)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)O
Calculated Properties
JChem
Acid pKa
3.6538732
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.554671
LogD (pH = 7.4)
1.0708814
Log P
4.398078
Molar Refractivity
111.177
Polarizability
44.19236
Polar Surface Area
95.86
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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