Molecule

ID:101911

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/b7-6-
InChIKey
VLWFSWMZGGZHGD-SREVYHEPSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C)/C=C\C(=O)O
Isomeric Smiles
C(=O)(/C=C\C(=O)O)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.2530012
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.32055652
LogD (pH = 7.4)
-1.5288312
Log P
1.906809
Molar Refractivity
57.9255
Polarizability
20.94335
Polar Surface Area
66.4
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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