Molecule

ID:74648

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c1-5(8)6-2-3-7-4-6/h2-4,7H,1H3
InChIKey
KHHSXHXUQVNBGA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c[nH]cc1
Isomeric Smiles
[nH]1ccc(c1)C(=O)C
Calculated Properties
JChem
Acid pKa
14.733943
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.61077744
LogD (pH = 7.4)
0.61077744
Log P
0.61077744
Molar Refractivity
31.2196
Polarizability
11.773744
Polar Surface Area
32.86
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
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References
Bioactivity
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