Molecule

ID:58680

General Information
Structure
Molecular Formula
C₇H₇NO
Molecular Mass
121.13658
Exact Mass
121.05276385
Charge
0
InChI
InChI=1S/C7H7NO/c1-6-2-3-7(5-9)8-4-6/h2-5H,1H3
InChIKey
SARODJOLCPBJHK-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cn1)C
Isomeric Smiles
c1(cnc(cc1)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6442649
LogD (pH = 7.4)
1.6558899
Log P
1.6560402
Molar Refractivity
35.1411
Polarizability
13.0920105
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
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Molecule Details
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References
Bioactivity
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