Molecule

ID:39841

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁NO₂
Molecular Mass
225.24264
Exact Mass
225.0789786
Charge
0
InChI
InChI=1S/C14H11NO2/c15-9-11-5-1-3-7-13(11)17-14-8-4-2-6-12(14)10-16/h1-8,16H,10H2
InChIKey
UTBJBTJQWREABX-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccc1Oc1ccccc1C#N
Isomeric Smiles
O(c1c(cccc1)C#N)c1c(CO)cccc1
Calculated Properties
JChem
Acid pKa
14.664216
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5622795
LogD (pH = 7.4)
2.5622795
Log P
2.5622795
Molar Refractivity
64.8363
Polarizability
24.94324
Polar Surface Area
53.25
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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