Molecule

ID:65386

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4,6H,5,7H2,1-3H3
InChIKey
HUBLTIMZFCYNES-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(=O)C=C1)OC(C)(C)C
Isomeric Smiles
C1=CN(CCC1=O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
19.005703
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2890947
LogD (pH = 7.4)
1.2890947
Log P
1.2890947
Molar Refractivity
52.3877
Polarizability
20.185072
Polar Surface Area
46.61
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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