Molecule

ID:44791

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₃
Molecular Mass
217.22064
Exact Mass
217.07389322
Charge
0
InChI
InChI=1S/C12H11NO3/c1-15-11-5-3-9(4-6-11)7-10(8-13)12(14)16-2/h3-7H,1-2H3/b10-7+
InChIKey
MCFCPVVFVXSZSK-JXMROGBWSA-N
Canonic Smiles
COc1ccc(cc1)/C=C(/C(=O)OC)\C#N
Isomeric Smiles
C(=C\c1ccc(cc1)OC)(/C(=O)OC)\C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.169501
LogD (pH = 7.4)
2.169501
Log P
2.169501
Molar Refractivity
59.3458
Polarizability
22.497772
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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