Molecule

ID:36013

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₃
Molecular Mass
220.22458
Exact Mass
220.08479225
Charge
0
InChI
InChI=1S/C11H12N2O3/c1-15-6-3-4-7-8(5-6)13-10(9(7)12)11(14)16-2/h3-5,13H,12H2,1-2H3
InChIKey
RBSGNWXMWYXCGC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c(c2N)C(=O)OC
Isomeric Smiles
COc1ccc2c(c([nH]c2c1)C(=O)OC)N
Calculated Properties
JChem
Acid pKa
14.151107
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6588887
LogD (pH = 7.4)
1.6588886
Log P
1.6588887
Molar Refractivity
60.2109
Polarizability
23.615202
Polar Surface Area
77.34
Rotatable Bonds
3
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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