Molecule

ID:76870

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey
CFZKDDTWZYUZKS-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc[n+]1[O-]
Isomeric Smiles
[n+]1(c(cccc1)C)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-0.32
LogD (pH = 5.5)
-0.32
Log P
-0.32
Rotatable Bonds
0
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
1.49
Polar Surface Area
26.94
Polarizability
11.27
Molar Refractivity
32.05
LOG S
-0.61
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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