Molecule

ID:103924

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₈N₆O₄
Molecular Mass
428.48482
Exact Mass
428.21720341
Charge
0
InChI
InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChIKey
FIQGIOAELHTLHM-UHFFFAOYSA-N
Canonic Smiles
CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)NCCN
Isomeric Smiles
CCCn1c(=O)n(CCC)c2c([nH]c(n2)c2ccc(OCC(=O)NCCN)cc2)c1=O
Calculated Properties
JChem
Acid pKa
7.2050524
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.9949756
LogD (pH = 7.4)
-1.1248219
Log P
-0.84313804
Molar Refractivity
125.7978
Polarizability
44.4254
Polar Surface Area
133.65
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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