Molecule

ID:40615

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇NO₂
Molecular Mass
185.17878
Exact Mass
185.04767847
Charge
0
InChI
InChI=1S/C11H7NO2/c12-6-9-10(7-14-11(9)13)8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
UVLDKEIZBJSYND-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(COC1=O)c1ccccc1
Isomeric Smiles
C1(=C(COC1=O)c1ccccc1)C#N
Calculated Properties
JChem
Acid pKa
14.009402
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8643727
LogD (pH = 7.4)
1.8643727
Log P
1.8643727
Molar Refractivity
50.678
Polarizability
19.242186
Polar Surface Area
50.09
Rotatable Bonds
1
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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