Molecule

ID:109120

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₃
Molecular Mass
143.14056
Exact Mass
143.05824315
Charge
0
InChI
InChI=1S/C6H7NO2.H2O/c1-9-6-2-4-7(8)5-3-6;/h2-5H,1H3;1H2
InChIKey
ABJMARLKAXBQBC-UHFFFAOYSA-N
Canonic Smiles
COc1cc[n+](cc1)[O-].O
Isomeric Smiles
O.COc1cc[n+]([O-])cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.66227865
LogD (pH = 7.4)
-0.6622551
Log P
-0.6622548
Molar Refractivity
34.0538
Polarizability
12.429169
Polar Surface Area
34.69
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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