Molecule

ID:27240

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₃
Molecular Mass
351.39904
Exact Mass
351.15829155
Charge
0
InChI
InChI=1S/C20H21N3O3/c1-3-25-13-9-10-15(19(11-13)26-4-2)18-12-16(20(24)23-21)14-7-5-6-8-17(14)22-18/h5-12H,3-4,21H2,1-2H3,(H,23,24)
InChIKey
YUNIOWIKSAJGAK-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(OCC)ccc1c1nc2ccccc2c(c1)C(=O)NN
Isomeric Smiles
c1(nc2c(c(c1)C(=O)NN)cccc2)c1c(cc(cc1)OCC)OCC
Calculated Properties
JChem
Acid pKa
14.703333
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.1156018
LogD (pH = 7.4)
3.1164038
Log P
3.116414
Molar Refractivity
100.7296
Polarizability
40.90805
Polar Surface Area
86.47
Rotatable Bonds
6
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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