Molecule

ID:64860

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₄N₄O₃
Molecular Mass
440.49376
Exact Mass
440.18484065
Charge
0
InChI
InChI=1S/C26H24N4O3/c1-16(2)24(25(31)30-23-14-8-7-13-22(23)28-29-30)27-26(32)33-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-14,16,21,24H,15H2,1-2H3,(H,27,32)/t24-/m0/s1
InChIKey
BXOWZCNNYZYNLS-DEOSSOPVSA-N
Canonic Smiles
O=C(N[C@H](C(=O)n1nnc2c1cccc2)C(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](C(=O)n1nnc2c1cccc2)(C(C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.3411
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.777249
LogD (pH = 7.4)
4.7772446
Log P
4.7772493
Molar Refractivity
124.2574
Polarizability
50.300476
Polar Surface Area
86.11
Rotatable Bonds
6
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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