Molecule

ID:70356

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO
Molecular Mass
121.13658
Exact Mass
121.05276385
Charge
0
InChI
InChI=1S/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H3
InChIKey
AJKVQEKCUACUMD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccccn1
Isomeric Smiles
C(=O)(C)c1ccccn1
Calculated Properties
JChem
Acid pKa
14.990135
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6983365
LogD (pH = 7.4)
0.699062
Log P
0.6990712
Molar Refractivity
33.9319
Polarizability
13.167904
Polar Surface Area
29.96
Rotatable Bonds
1
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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