Molecule

ID:87364

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-5-3-6(8(11)12-2)4-7(10)9-5/h3-4H,1-2H3,(H,9,10)
InChIKey
UAWGJLZPZYXSBO-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)nc(c1)O
Isomeric Smiles
O=C(c1cc(nc(c1)C)O)OC
Calculated Properties
JChem
Acid pKa
11.06456
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1812569
LogD (pH = 7.4)
1.1812192
Log P
1.1813127
Molar Refractivity
42.8123
Polarizability
16.275124
Polar Surface Area
59.42
Rotatable Bonds
2
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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