Molecule

ID:80420

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c8-6-4-1-2-5(3-4)7-6/h1-2,4-5H,3H2,(H,7,8)
InChIKey
DDUFYKNOXPZZIW-UHFFFAOYSA-N
Canonic Smiles
C1C2C=CC1NC2=O
Isomeric Smiles
N1C(=O)C2C=CC1C2
Calculated Properties
JChem
Acid pKa
14.183221
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.21183439
LogD (pH = 7.4)
-0.21183443
Log P
-0.21183437
Molar Refractivity
30.3346
Polarizability
11.299311
Polar Surface Area
29.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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