Molecule

ID:43042

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-13-9-4-2-3-8(7-9)10(12)5-6-11/h2-4,7H,5H2,1H3
InChIKey
HWXOHKGATNULJP-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cccc(c1)OC
Isomeric Smiles
c1cc(cc(c1)C(=O)CC#N)OC
Calculated Properties
JChem
Acid pKa
8.60834
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3230615
LogD (pH = 7.4)
1.2973434
Log P
1.3233994
Molar Refractivity
48.2474
Polarizability
18.26799
Polar Surface Area
50.09
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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