Molecule

ID:50571

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-6-4-8(7(2)11)9(12-3)10-5-6/h4-5H,1-3H3
InChIKey
MBTAXUKIVJGYNZ-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1C(=O)C)C
Isomeric Smiles
c1(cnc(c(c1)C(=O)C)OC)C
Calculated Properties
JChem
Acid pKa
15.119292
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2631514
LogD (pH = 7.4)
1.2634251
Log P
1.2634286
Molar Refractivity
46.1218
Polarizability
17.459007
Polar Surface Area
39.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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