Molecule

ID:39414

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₂N₂O₄
Molecular Mass
402.44248
Exact Mass
402.15795719
Charge
0
InChI
InChI=1S/C24H22N2O4/c27-23(28)14-17(13-16-9-11-25-12-10-16)26-24(29)30-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,17,22H,13-15H2,(H,26,29)(H,27,28)/t17-/m1/s1
InChIKey
ZHEGVQVHZCLRTM-QGZVFWFLSA-N
Canonic Smiles
O=C(N[C@H](Cc1ccncc1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1nccc(c1)C[C@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9867077
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1764617
LogD (pH = 7.4)
0.5626294
Log P
2.4705806
Molar Refractivity
111.6635
Polarizability
44.5329
Polar Surface Area
88.52
Rotatable Bonds
8
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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