Molecule

ID:136674

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₂N₄O₃
Molecular Mass
438.47788
Exact Mass
438.16919058
Charge
0
InChI
InChI=1S/C26H22N4O3/c31-25(30-23-13-6-5-12-22(23)27-28-30)24-14-7-15-29(24)26(32)33-16-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-6,8-13,21,24H,7,14-16H2/t24-/m0/s1
InChIKey
ZTDUGEKWIJHWKX-DEOSSOPVSA-N
Canonic Smiles
O=C(N1CCC[C@H]1C(=O)n1nnc2c1cccc2)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c1ccccc1C2COC(=O)N1CCC[C@H]1C(=O)n1c2ccccc2nn1
Calculated Properties
JChem
Acid pKa
12.497593
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.1624193
LogD (pH = 7.4)
4.162416
Log P
4.16242
Molar Refractivity
122.9509
Polarizability
49.56489
Polar Surface Area
77.32
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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