Molecule
ID:121692
General Information
Molecular Formula
C₁₈H₁₉N₃O₂
Molecular Mass
309.36236
Exact Mass
309.14772686
Charge
0
InChI
InChI=1S/C18H19N3O2/c1-11-15(9-10-16(22)23)13(3)21-18(19-11)17(12(2)20-21)14-7-5-4-6-8-14/h4-8H,9-10H2,1-3H3,(H,22,23)
InChIKey
MQIIGELLXBQOQF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2n(c1C)nc(c2c1ccccc1)C
Isomeric Smiles
c12n(nc(c1c1ccccc1)C)c(c(c(n2)C)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.222877
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5413226
LogD (pH = 7.4)
-0.17740859
Log P
2.8448167
Molar Refractivity
99.1511
Polarizability
34.659912
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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