Molecule

ID:51219

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(13-15-9-11-24-12-10-15)25-23(28)29-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20-21H,13-14H2,(H,25,28)(H,26,27)
InChIKey
SCSSXJVRZMQUKA-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1ccncc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1(c2c(c3c1cccc3)cccc2)COC(=O)NC(C(=O)O)Cc1ccncc1
Calculated Properties
JChem
Acid pKa
3.542382
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8757976
LogD (pH = 7.4)
0.33439958
Log P
2.4285822
Molar Refractivity
107.0392
Polarizability
42.689877
Polar Surface Area
88.52
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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