Molecule

ID:82196

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-8-5-3-4-6-10-8/h3-6H,2,7H2,1H3
InChIKey
IUDKTVXSXWAKJO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1ccccn1
Isomeric Smiles
n1c(cccc1)CC(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2564516
LogD (pH = 7.4)
1.2815439
Log P
1.2818741
Molar Refractivity
44.3544
Polarizability
17.560705
Polar Surface Area
39.19
Rotatable Bonds
4
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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