Molecule
ID:122667
General Information
Molecular Formula
C₁₉H₂₁N₃O₂
Molecular Mass
323.38894
Exact Mass
323.16337693
Charge
0
InChI
InChI=1S/C19H21N3O2/c1-4-16-18(14-8-6-5-7-9-14)19-20-12(2)15(10-11-17(23)24)13(3)22(19)21-16/h5-9H,4,10-11H2,1-3H3,(H,23,24)
InChIKey
JRSHHNNBGIRMQF-UHFFFAOYSA-N
Canonic Smiles
CCc1nn2c(c1c1ccccc1)nc(c(c2C)CCC(=O)O)C
Isomeric Smiles
c12n(nc(c1c1ccccc1)CC)c(c(c(n2)C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.1198196
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1443439
LogD (pH = 7.4)
0.4550175
Log P
3.5453525
Molar Refractivity
103.778
Polarizability
36.50338
Polar Surface Area
67.49
Rotatable Bonds
5
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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