Molecule

ID:114970

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃
Molecular Mass
232.23528
Exact Mass
232.08479225
Charge
0
InChI
InChI=1S/C12H12N2O3/c1-16-11-6-4-3-5-8(11)9-7-10(14-13-9)12(15)17-2/h3-7H,1-2H3,(H,13,14)
InChIKey
OFBUNTJYQCEZJQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]nc(c1)c1ccccc1OC
Isomeric Smiles
c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.350775
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0757115
LogD (pH = 7.4)
2.0313945
Log P
2.0763123
Molar Refractivity
62.8756
Polarizability
25.035347
Polar Surface Area
64.21
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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