Molecule

ID:38610

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₈N₂O₆
Molecular Mass
440.48892
Exact Mass
440.19473663
Charge
0
InChI
InChI=1S/C24H28N2O6/c1-24(2,3)32-22(29)25-13-12-20(21(27)28)26-23(30)31-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m1/s1
InChIKey
LIWKOFAHRLBNMG-HXUWFJFHSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](CCNC(=O)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8105023
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.7515298
LogD (pH = 7.4)
0.18605436
Log P
3.4435825
Molar Refractivity
117.5167
Polarizability
46.955387
Polar Surface Area
113.96
Rotatable Bonds
10
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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