Molecule

ID:42278

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO
Molecular Mass
159.18456
Exact Mass
159.06841391
Charge
0
InChI
InChI=1S/C10H9NO/c1-3-9-5-4-6-10(7-9)11-8(2)12/h1,4-7H,2H3,(H,11,12)
InChIKey
KPCKMWGCLHYFCN-UHFFFAOYSA-N
Canonic Smiles
C#Cc1cccc(c1)NC(=O)C
Isomeric Smiles
C(#C)c1cc(NC(=O)C)ccc1
Calculated Properties
JChem
Acid pKa
14.127956
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.3617915
LogD (pH = 7.4)
1.3617914
Log P
1.3617915
Molar Refractivity
46.0933
Polarizability
17.782698
Polar Surface Area
29.1
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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