Molecule

ID:39231

General Information
Structure
MolImage
Molecular Formula
C₂₇H₂₄N₂O₄
Molecular Mass
440.49046
Exact Mass
440.17360726
Charge
0
InChI
InChI=1S/C27H24N2O4/c1-29-15-17(18-8-6-7-13-25(18)29)14-24(26(30)31)28-27(32)33-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-13,15,23-24H,14,16H2,1H3,(H,28,32)(H,30,31)
InChIKey
GDPXIUSEXJJUGT-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(C(=O)O)Cc1cn(c2c1cccc2)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(cn2C)CC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9552884
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4716282
LogD (pH = 7.4)
1.8399302
Log P
5.0240817
Molar Refractivity
125.1793
Polarizability
50.583538
Polar Surface Area
80.56
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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