Molecule

ID:38423

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₃NO₆
Molecular Mass
445.46392
Exact Mass
445.15253746
Charge
0
InChI
InChI=1S/C26H23NO6/c28-24(32-15-17-8-2-1-3-9-17)14-23(25(29)30)27-26(31)33-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,27,31)(H,29,30)/t23-/m0/s1
InChIKey
OQGAELAJEGGNKG-QHCPKHFHSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CC(=O)OCc1ccccc1)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C(=O)(C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
3.6505744
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4273264
LogD (pH = 7.4)
0.9491573
Log P
4.2738724
Molar Refractivity
119.9942
Polarizability
48.03349
Polar Surface Area
101.93
Rotatable Bonds
10
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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