Molecule

ID:83452

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO
Molecular Mass
123.15246
Exact Mass
123.06841391
Charge
0
InChI
InChI=1S/C7H9NO/c1-5-3-7(9)4-6(2)8-5/h3-4H,1-2H3,(H,8,9)
InChIKey
PRAFLUMTYHBEHE-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]c(C)cc(=O)c1
Isomeric Smiles
[nH]1c(cc(=O)cc1C)C
Calculated Properties
JChem
Acid pKa
13.3054695
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.67789704
LogD (pH = 7.4)
0.67789656
Log P
0.6778971
Molar Refractivity
39.2546
Polarizability
13.618188
Polar Surface Area
29.1
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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