Molecule

ID:115606

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₅N₅O₃
Molecular Mass
407.4656
Exact Mass
407.19573969
Charge
0
InChI
InChI=1S/C22H25N5O3/c28-21(26-10-8-23-9-11-26)18-14-25(13-17-7-4-12-30-17)15-19-20(18)24-27(22(19)29)16-5-2-1-3-6-16/h1-3,5-6,14-15,17,23H,4,7-13H2
InChIKey
CNJSILKAONZCJB-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cn(CC2CCCO2)cc2c1nn(c2=O)c1ccccc1)N1CCNCC1
Isomeric Smiles
c12c(c(C(=O)N3CCNCC3)cn(c2)CC2OCCC2)nn(c1=O)c1ccccc1
Calculated Properties
JChem
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.391496
LogD (pH = 7.4)
0.32242763
Log P
0.88254833
Molar Refractivity
112.639
Polarizability
42.891346
Polar Surface Area
77.48
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
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Molecule Details
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References
Bioactivity
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