Molecule

ID:35987

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-3-16-11-6-4-5-9-8(11)7-10(13-9)12(14)15-2/h4-7,13H,3H2,1-2H3
InChIKey
VMNUFWQWKXLZLL-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1cc([nH]2)C(=O)OC
Isomeric Smiles
c1ccc2[nH]c(cc2c1OCC)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.47035
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1946223
LogD (pH = 7.4)
2.19459
Log P
2.1946225
Molar Refractivity
60.2591
Polarizability
24.320898
Polar Surface Area
51.32
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
No Data Available
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Molecule Details
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References
Bioactivity
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