Molecule

ID:112117

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-9(12)13-10(8-11)6-4-2-3-5-7-10/h2-7H2,1H3
InChIKey
CDDMHDQXVZILGM-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCCCCC1)OC(=O)C
Isomeric Smiles
CC(=O)OC1(CCCCCC1)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9304669
LogD (pH = 7.4)
1.9304669
Log P
1.9304669
Molar Refractivity
48.1317
Polarizability
19.043264
Polar Surface Area
50.09
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
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References
Bioactivity
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