Molecule
ID:121292
General Information
Molecular Formula
C₁₇H₁₇N₃O₃
Molecular Mass
311.33518
Exact Mass
311.12699142
Charge
0
InChI
InChI=1S/C17H17N3O3/c1-10-13(8-9-14(21)22)17(23)20-16(18-10)15(11(2)19-20)12-6-4-3-5-7-12/h3-7,23H,8-9H2,1-2H3,(H,21,22)
InChIKey
QQKGOIYRGRHVAU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2n(c1O)nc(c2c1ccccc1)C
Isomeric Smiles
n12c(c(c(n2)C)c2ccccc2)nc(c(c1O)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9223683
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8385208
LogD (pH = 7.4)
-0.8587546
Log P
2.430981
Molar Refractivity
95.2356
Polarizability
33.501778
Polar Surface Area
87.72
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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