Molecule

ID:13660

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c1-5-3-2-4-6(8)7-5/h2-4H,1H3,(H,7,8)
InChIKey
JEAVIRYCMBDJIU-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(n1)O
Isomeric Smiles
n1c(O)cccc1C
Calculated Properties
JChem
Acid pKa
11.893823
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.177829
LogD (pH = 7.4)
1.1778219
Log P
1.1778358
Molar Refractivity
30.787
Polarizability
11.800391
Polar Surface Area
33.12
Rotatable Bonds
0
Lipinski's Rule of Five
true
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