Molecule

ID:54203

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-14-8-4-3-7-5-10(11(13)15-2)12-9(7)6-8/h3-6,12H,1-2H3
InChIKey
OPUUCOLVBDQWEY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c(c2)C(=O)OC
Isomeric Smiles
c1c(cc2c(c1)cc([nH]2)C(=O)OC)OC
Calculated Properties
JChem
Acid pKa
11.204147
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8378139
LogD (pH = 7.4)
1.8377548
Log P
1.8378147
Molar Refractivity
55.5105
Polarizability
22.474142
Polar Surface Area
51.32
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
No Data Available
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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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