Molecule

ID:84575

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-7(12)8-4-2-3-5-9(8)10-6-11/h2-6H,1H3,(H,10,11)
InChIKey
WAEJUYSDAMMJMI-UHFFFAOYSA-N
Canonic Smiles
O=CNc1ccccc1C(=O)C
Isomeric Smiles
O=C(c1ccccc1NC=O)C
Calculated Properties
JChem
Acid pKa
13.584881
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.369905
LogD (pH = 7.4)
1.3699048
Log P
1.369905
Molar Refractivity
46.8333
Polarizability
17.105366
Polar Surface Area
46.17
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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