Molecule

ID:85672

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey
FDGAEAYZQQCBRN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)C(=O)O
Isomeric Smiles
O=C(c1ccc(c(c1)N)OC)O
Calculated Properties
JChem
Acid pKa
5.075744
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.05955555
LogD (pH = 7.4)
-1.6757988
Log P
0.51397103
Molar Refractivity
44.4778
Polarizability
16.355854
Polar Surface Area
72.55
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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