Molecule
ID:60756
General Information
Molecular Formula
C₁₇H₁₉N₃O₄
Molecular Mass
329.35046
Exact Mass
329.1375561
Charge
0
InChI
InChI=1S/C17H19N3O4/c1-22-14-6-10(7-15(23-2)16(14)24-3)9-4-12-11(13(21)5-9)8-19-17(18)20-12/h6-9H,4-5H2,1-3H3,(H2,18,19,20)
InChIKey
ZLYAMGJUYQSAMU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C1CC(=O)c2c(C1)nc(nc2)N
Isomeric Smiles
c12c(nc(nc2)N)CC(c2cc(c(c(c2)OC)OC)OC)CC1=O
Calculated Properties
JChem
Acid pKa
15.464941
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.0290653
LogD (pH = 7.4)
1.0291979
Log P
1.0291996
Molar Refractivity
89.2468
Polarizability
33.55826
Polar Surface Area
96.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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