Molecule

ID:40602

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉NO₂
Molecular Mass
247.24816
Exact Mass
247.06332853
Charge
0
InChI
InChI=1S/C16H9NO2/c17-8-7-10-5-6-13-14(9-10)16(19)12-4-2-1-3-11(12)15(13)18/h1-6,9H,7H2
InChIKey
PDOFSHJOQBHGMM-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1
Isomeric Smiles
c12C(=O)c3c(C(=O)c1ccc(c2)CC#N)cccc3
Calculated Properties
JChem
Acid pKa
12.90331
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6144032
LogD (pH = 7.4)
2.6144018
Log P
2.6144032
Molar Refractivity
71.4379
Polarizability
26.822083
Polar Surface Area
57.93
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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