Molecule
ID:121985
General Information
Molecular Formula
C₁₇H₁₇N₃O₂
Molecular Mass
295.33578
Exact Mass
295.1320768
Charge
0
InChI
InChI=1S/C17H17N3O2/c1-11-14(8-9-16(21)22)12(2)20-17(19-11)15(10-18-20)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,21,22)
InChIKey
PTCPUFDVDCJDAK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2n(c1C)ncc2c1ccccc1
Isomeric Smiles
c12n(ncc2c2ccccc2)c(c(c(n1)C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.142161
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3388706
LogD (pH = 7.4)
-0.35917684
Log P
2.7134464
Molar Refractivity
94.5596
Polarizability
32.89714
Polar Surface Area
67.49
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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