Molecule

ID:82873

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉NO₂
Molecular Mass
223.22676
Exact Mass
223.06332853
Charge
0
InChI
InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)
InChIKey
DXJZBANECHYHRT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cncc(c1)C#Cc1ccccc1
Isomeric Smiles
n1cc(cc(c1)C#Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7135572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7414284
LogD (pH = 7.4)
-0.7686848
Log P
2.5342257
Molar Refractivity
58.9939
Polarizability
23.9139
Polar Surface Area
50.19
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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