Molecule

ID:38649

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₀N₂O₄
Molecular Mass
388.4159
Exact Mass
388.14230713
Charge
0
InChI
InChI=1S/C23H20N2O4/c26-22(27)21(13-15-7-5-6-12-24-15)25-23(28)29-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKey
DXIVJCDZOMUITR-NRFANRHFSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)Cc1ccccn1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cnc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.4940407
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.614634
LogD (pH = 7.4)
0.1849798
Log P
2.410514
Molar Refractivity
106.4614
Polarizability
42.690563
Polar Surface Area
88.52
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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