Molecule

ID:11755

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
InChIKey
SHNUBALDGXWUJI-UHFFFAOYSA-N
Canonic Smiles
OCc1ccccn1
Isomeric Smiles
c1cccc(n1)CO
Calculated Properties
JChem
Acid pKa
14.215346
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.008110852
LogD (pH = 7.4)
0.06885866
Log P
0.06969551
Molar Refractivity
30.1948
Polarizability
11.8828535
Polar Surface Area
33.12
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
References
Bioactivity
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