Molecule

ID:67430

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c1-5-2-6(8)4-7-3-5/h2-4,8H,1H3
InChIKey
RYJNCIGFPWGVPA-UHFFFAOYSA-N
Canonic Smiles
Cc1cncc(c1)O
Isomeric Smiles
c1c(cc(cn1)C)O
Calculated Properties
JChem
Acid pKa
9.308434
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.59332955
LogD (pH = 7.4)
0.9507538
Log P
0.9654295
Molar Refractivity
30.9232
Polarizability
11.797634
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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