Molecule

ID:63370

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO
Molecular Mass
121.13658
Exact Mass
121.05276385
Charge
0
InChI
InChI=1S/C7H7NO/c1-6-2-3-7(5-9)4-8-6/h2-5H,1H3
InChIKey
IMWMEIWYPWVABQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(nc1)C
Isomeric Smiles
c1cc(C=O)cnc1C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.547606
LogD (pH = 7.4)
0.5987501
Log P
0.5994459
Molar Refractivity
35.0766
Polarizability
13.087425
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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