Molecule
ID:83341
General Information
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-2-6-12-9(11)8-4-3-5-10-7-8/h2-5,7H,1,6H2
InChIKey
SJUZMXLTUGZSSQ-UHFFFAOYSA-N
Canonic Smiles
C=CCOC(=O)c1cccnc1
Isomeric Smiles
O=C(c1cccnc1)OCC=C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4881628
LogD (pH = 7.4)
1.4902732
Log P
1.4903002
Molar Refractivity
45.0891
Polarizability
17.293297
Polar Surface Area
39.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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