Molecule

ID:42760

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7H,5H2,1-2H3
InChIKey
JFSNSYKHZRHIGE-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(ccc(c1)C(=O)CC#N)OC)OC
Calculated Properties
JChem
Acid pKa
13.099311
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1657281
LogD (pH = 7.4)
1.1657273
Log P
1.1657281
Molar Refractivity
54.7106
Polarizability
20.806004
Polar Surface Area
59.32
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
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Molecule Details
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References
Bioactivity
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