Molecule

ID:16971

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-12-9-6-8(15-2)4-3-7(9)5-10(12)11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKey
KXACSDHQSUBYNG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)n(C)c(c2)C(=O)O
Isomeric Smiles
c12c(cc(n1C)C(=O)O)ccc(c2)OC
Calculated Properties
JChem
Acid pKa
3.3879204
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.383524
LogD (pH = 7.4)
-1.6903406
Log P
1.7155967
Molar Refractivity
55.6381
Polarizability
22.138891
Polar Surface Area
51.46
Rotatable Bonds
2
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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