Molecule

ID:42756

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3
InChIKey
IKEPUFCALLUUBC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)CC#N
Isomeric Smiles
c1c(ccc(c1)C(=O)CC#N)OC
Calculated Properties
JChem
Acid pKa
13.233311
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3233994
LogD (pH = 7.4)
1.3233987
Log P
1.3233994
Molar Refractivity
48.2474
Polarizability
18.267406
Polar Surface Area
50.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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