Molecule

ID:14893

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H2,(H,10,11)
InChIKey
JKHQSWWAHWCDFB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc2c1CCCC2
Isomeric Smiles
c12c(onc1C(=O)O)CCCC2
Calculated Properties
JChem
Acid pKa
3.8947918
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.013144341
LogD (pH = 7.4)
-1.6187024
Log P
1.5975723
Molar Refractivity
41.8979
Polarizability
15.255575
Polar Surface Area
63.33
Rotatable Bonds
1
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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