Molecule

ID:37922

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₂
Molecular Mass
141.16774
Exact Mass
141.0789786
Charge
0
InChI
InChI=1S/C7H11NO2/c1-5(2)7-3-6(4-9)8-10-7/h3,5,9H,4H2,1-2H3
InChIKey
FUQOVKGUDYTDCX-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(c1)C(C)C
Isomeric Smiles
n1oc(cc1CO)C(C)C
Calculated Properties
JChem
Acid pKa
13.761322
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7389693
LogD (pH = 7.4)
0.7389697
Log P
0.73896986
Molar Refractivity
37.939
Polarizability
14.245332
Polar Surface Area
46.26
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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