Molecule

ID:74145

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,7H2,1H3
InChIKey
RUUDKUXGUIMMAB-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccccc1OC
Isomeric Smiles
O(c1c(cccc1)OCC#N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1938355
LogD (pH = 7.4)
1.1938355
Log P
1.1938355
Molar Refractivity
44.0483
Polarizability
17.052975
Polar Surface Area
42.25
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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