Molecule

ID:78007

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c7-5-2-1-3-6(8)4-5/h1-4,8H,7H2
InChIKey
CWLKGDAVCFYWJK-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)O
Isomeric Smiles
Oc1cccc(c1)N
Calculated Properties
JChem
LogD (pH = 7.4)
0.84
LogD (pH = 5.5)
0.83
Log P
0.84
Rotatable Bonds
0
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.82
Polar Surface Area
46.25
Polarizability
11.22
Molar Refractivity
32.74
LOG S
-0.75
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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