Molecule

ID:121405

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-8(13)12-10(7-11(14)15)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13)(H,14,15)/b10-7-
InChIKey
QQBDEJVYLGPZKS-YFHOEESVSA-N
Canonic Smiles
CC(=O)N/C(=C\C(=O)O)/c1ccccc1
Isomeric Smiles
C(=C(\NC(=O)C)/c1ccccc1)\C(=O)O
Calculated Properties
JChem
Acid pKa
3.3575628
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5638915
LogD (pH = 7.4)
-2.849052
Log P
0.56420505
Molar Refractivity
56.0535
Polarizability
21.096148
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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