Molecule

ID:5401

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₆N₈O₃
Molecular Mass
450.49364
Exact Mass
450.21278673
Charge
0
InChI
InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
InChIKey
UKCFUFHREWUXJJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
Isomeric Smiles
O=C(N1CCC(CC1)C(=O)OC)c1ccc(cc1)N(C)Cc1nc2c(nc1)nc(nc2N)N
Calculated Properties
JChem
Acid pKa
15.865532
H Acceptors
9
H Donor
2
LogD (pH = 5.5)
0.7455908
LogD (pH = 7.4)
0.74693304
Log P
0.7469502
Molar Refractivity
125.8896
Polarizability
46.09664
Polar Surface Area
153.45
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.63
LOG S
-3.27
Solubility (Water)
2.42e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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