Molecule

ID:79083

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3
InChIKey
IGJQUJNPMOYEJY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc[nH]1
Isomeric Smiles
[nH]1c(ccc1)C(=O)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.53
LogD (pH = 5.5)
0.53
Log P
0.53
Rotatable Bonds
1
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
14.06
Polar Surface Area
32.86
Polarizability
11.31
Molar Refractivity
31.10
LOG S
-1.15
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation