Molecule
ID:124902
General Information
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-8-9(2)14-15(10(8)3)12-6-4-5-11(7-12)13(16)17/h4-7H,1-3H3,(H,16,17)
InChIKey
KTUNYMWLYJTJJQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)n1nc(c(c1C)C)C
Isomeric Smiles
n1(nc(c(c1C)C)C)c1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.9827309
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9913365
LogD (pH = 7.4)
-0.6321721
Log P
2.2416546
Molar Refractivity
66.4583
Polarizability
25.015694
Polar Surface Area
55.12
Rotatable Bonds
2
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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