Molecule

ID:42215

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
165.18914
Exact Mass
165.0789786
Charge
0
InChI
InChI=1S/C9H11NO2/c11-8-3-1-2-7-6(8)4-5-9(12)10-7/h1-5H2,(H,10,12)
InChIKey
KNRFNTVMEIIKEB-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC2=C(N1)CCCC2=O
Isomeric Smiles
C12=C(NC(=O)CC2)CCCC1=O
Calculated Properties
JChem
Acid pKa
12.952658
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.028720843
LogD (pH = 7.4)
0.02871978
Log P
0.028720856
Molar Refractivity
45.0691
Polarizability
16.910316
Polar Surface Area
46.17
Rotatable Bonds
0
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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