Molecule
ID:119175
General Information
Molecular Formula
C₁₂H₁₇NO₃
Molecular Mass
223.26828
Exact Mass
223.12084341
Charge
0
InChI
InChI=1S/C12H17NO3/c1-4-15-11(14)10(8-13)9-5-6-16-12(2,3)7-9/h4-7H2,1-3H3/b10-9-
InChIKey
VULAFJKFYCZNGX-KTKRTIGZSA-N
Canonic Smiles
CCOC(=O)/C(=C\1/CCOC(C1)(C)C)/C#N
Isomeric Smiles
C(=C\1/CC(OCC1)(C)C)(/C(=O)OCC)\C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.585473
LogD (pH = 7.4)
1.585473
Log P
1.585473
Molar Refractivity
60.4245
Polarizability
23.186262
Polar Surface Area
59.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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