Molecule

ID:85758

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)
InChIKey
SKLUWKYNZNXSLX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)NC(=O)C
Isomeric Smiles
N(c1ccc(cc1)C=O)C(=O)C
Calculated Properties
JChem
Acid pKa
13.831221
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9234585
LogD (pH = 7.4)
0.9234584
Log P
0.9234585
Molar Refractivity
47.505
Polarizability
17.104351
Polar Surface Area
46.17
Rotatable Bonds
2
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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