Molecule
ID:86319
General Information
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-5-4-7(6(2)9-5)8(10)11-3/h4,9H,1-3H3
InChIKey
OQWZEJIISPYZPW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc([nH]c1C)C
Isomeric Smiles
[nH]1c(c(cc1C)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
14.054415
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4557295
LogD (pH = 7.4)
1.4557295
Log P
1.4557295
Molar Refractivity
43.1415
Polarizability
16.000515
Polar Surface Area
42.09
Rotatable Bonds
2
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
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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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