Molecule

ID:122793

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₂
Molecular Mass
153.17844
Exact Mass
153.0789786
Charge
0
InChI
InChI=1S/C8H11NO2/c1-11-6-5-9-4-2-3-8(9)7-10/h2-4,7H,5-6H2,1H3
InChIKey
MYCMSSGQDMWPFX-UHFFFAOYSA-N
Canonic Smiles
COCCn1cccc1C=O
Isomeric Smiles
n1(c(ccc1)C=O)CCOC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.86233395
LogD (pH = 7.4)
0.86233395
Log P
0.86233395
Molar Refractivity
43.2185
Polarizability
16.078783
Polar Surface Area
31.23
Rotatable Bonds
4
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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