Molecule

ID:43040

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃
Molecular Mass
205.20994
Exact Mass
205.07389322
Charge
0
InChI
InChI=1S/C11H11NO3/c1-14-9-5-8(11(13)3-4-12)6-10(7-9)15-2/h5-7H,3H2,1-2H3
InChIKey
LKMXJVUYRSDTPZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)C(=O)CC#N
Isomeric Smiles
c1(cc(cc(c1)C(=O)CC#N)OC)OC
Calculated Properties
JChem
Acid pKa
12.765522
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.1657281
LogD (pH = 7.4)
1.1657263
Log P
1.1657281
Molar Refractivity
54.7106
Polarizability
20.805126
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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