Molecule
ID:121612
General Information
Molecular Formula
C₁₇H₁₇N₃O₃
Molecular Mass
311.33518
Exact Mass
311.12699142
Charge
0
InChI
InChI=1S/C17H17N3O3/c1-9-11(7-8-14(21)22)10(2)20-13-6-4-3-5-12(13)19-17(20)15(9)16(18)23/h3-6H,7-8H2,1-2H3,(H2,18,23)(H,21,22)
InChIKey
LLGUEYOQSHWHHN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)c(C(=O)N)c2n(c1C)c1ccccc1n2
Isomeric Smiles
c12n(c(c(c(c1C(=O)N)C)CCC(=O)O)C)c1c(n2)cccc1
Calculated Properties
JChem
Acid pKa
4.102209
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.43477073
LogD (pH = 7.4)
-1.0342356
Log P
0.58237916
Molar Refractivity
87.07
Polarizability
33.194473
Polar Surface Area
97.69
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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