Molecule

ID:17284

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-2-17-9-5-3-8(4-6-9)10-7-11(12(15)16)14-13-10/h3-7H,2H2,1H3,(H,13,14)(H,15,16)
InChIKey
PCCOHUMOXQWQTE-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1cc([nH]n1)C(=O)O
Isomeric Smiles
c1(c2ccc(cc2)OCC)cc([nH]n1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.167391
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.22199017
LogD (pH = 7.4)
-1.3639976
Log P
2.0872262
Molar Refractivity
62.8551
Polarizability
24.771355
Polar Surface Area
75.21
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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