Molecule

ID:44547

General Information
Structure
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c1-11-7-5-6(3-4-9-7)8(10)12-2/h3-5H,1-2H3
InChIKey
KVFSHVOCUQNUNV-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1)C(=O)OC
Isomeric Smiles
C(=O)(c1cc(ncc1)OC)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1958064
LogD (pH = 7.4)
1.1958362
Log P
1.1958367
Molar Refractivity
42.7031
Polarizability
16.415794
Polar Surface Area
48.42
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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