Molecule

ID:37026

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5,9H2,(H,10,11)
InChIKey
GIFGMEWQGDEWKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)N
Isomeric Smiles
c1c(ccc(c1)OCC(=O)O)N
Calculated Properties
JChem
Acid pKa
3.6753325
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1772933
LogD (pH = 7.4)
-2.709922
Log P
-0.74876136
Molar Refractivity
43.3062
Polarizability
16.3818
Polar Surface Area
72.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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