Molecule
ID:17952
General Information
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-7-2-3-9-8(6-7)12-10(11(15)16)13(9)4-5-14/h2-3,6,14H,4-5H2,1H3,(H,15,16)
InChIKey
XKPZZKQFIIQUJK-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(nc2c1ccc(c2)C)C(=O)O
Isomeric Smiles
c12n(c(nc1cc(cc2)C)C(=O)O)CCO
Calculated Properties
JChem
Acid pKa
1.7306386
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0963236
LogD (pH = 7.4)
-2.1288762
Log P
0.5279804
Molar Refractivity
57.9321
Polarizability
22.977867
Polar Surface Area
75.35
Rotatable Bonds
3
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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