Molecule

ID:38611

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-/m0/s1
InChIKey
LIWKOFAHRLBNMG-FQEVSTJZSA-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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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