Molecule

ID:65581

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₁N₃O₃
Molecular Mass
339.38834
Exact Mass
339.15829155
Charge
0
InChI
InChI=1S/C19H21N3O3/c1-19(2,3)13-10-12(8-9-17(23)24)11-16(18(13)25)22-20-14-6-4-5-7-15(14)21-22/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)
InChIKey
OYGYNUPKLMDVHM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc(c(c(c1)n1nc2c(n1)cccc2)O)C(C)(C)C
Isomeric Smiles
c1cccc2c1nn(n2)c1cc(cc(c1O)C(C)(C)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.2659154
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.1161923
LogD (pH = 7.4)
1.3436451
Log P
4.3734
Molar Refractivity
105.9292
Polarizability
37.960926
Polar Surface Area
88.24
Rotatable Bonds
5
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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