Molecule

ID:34409

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-2-12-8(11)6-4-3-5-7(10)9-6/h3-5H,2H2,1H3,(H,9,10)
InChIKey
BHTPNYOMVLJREU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc(n1)O
Isomeric Smiles
n1c(C(=O)OCC)cccc1O
Calculated Properties
JChem
Acid pKa
11.03662
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5925992
LogD (pH = 7.4)
1.5925019
Log P
1.5926008
Molar Refractivity
42.5974
Polarizability
16.352955
Polar Surface Area
59.42
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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