Molecule

ID:39453

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₉NO₆
Molecular Mass
439.50086
Exact Mass
439.19948765
Charge
0
InChI
InChI=1S/C25H29NO6/c1-25(2,3)32-23(29)13-12-16(14-22(27)28)26-24(30)31-15-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3,(H,26,30)(H,27,28)/t16-/m0/s1
InChIKey
XPCDWOCHPTYDPV-INIZCTEOSA-N
Canonic Smiles
OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)OC(C)(C)C
Isomeric Smiles
C(C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.291458
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.7443008
LogD (pH = 7.4)
1.0076474
Log P
3.9768436
Molar Refractivity
118.5665
Polarizability
47.653187
Polar Surface Area
101.93
Rotatable Bonds
11
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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