Molecule

ID:5866

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂N₆O₂
Molecular Mass
366.41698
Exact Mass
366.18042397
Charge
0
InChI
InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)
InChIKey
RUUOIINPNMNPIU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1)Nc1nc(OCC2CCCCC2)c2c(n1)[nH]cn2
Isomeric Smiles
c1(nc(OCC2CCCCC2)c2nc[nH]c2n1)Nc1ccc(cc1)C(=O)N
Calculated Properties
JChem
Acid pKa
8.97016
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
3.0870008
LogD (pH = 7.4)
3.1936994
Log P
3.2238774
Molar Refractivity
101.6177
Polarizability
38.619793
Polar Surface Area
118.81
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.48
LOG S
-4.07
Solubility (Water)
3.14e-02 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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