Molecule
ID:124671
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)11(2)20-16(18-10)15(17(23)19-20)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKey
JZPLGOWUGVJWQS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2n(c1C)[nH]c(=O)c2c1ccccc1
Isomeric Smiles
c12n([nH]c(=O)c1c1ccccc1)c(c(c(n2)C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.869481
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.23611729
LogD (pH = 7.4)
-1.621361
Log P
-0.10014923
Molar Refractivity
95.949
Polarizability
32.307102
Polar Surface Area
82.0
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
No Data Available
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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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