Molecule
ID:119183
General Information
Molecular Formula
C₁₄H₂₁NO₃
Molecular Mass
251.32144
Exact Mass
251.15214354
Charge
0
InChI
InChI=1S/C14H21NO3/c1-4-14(3)9-11(6-7-18-14)8-12(10-15)13(16)17-5-2/h8,11H,4-7,9H2,1-3H3/b12-8+
InChIKey
WHTREOJLLJWTIG-XYOKQWHBSA-N
Canonic Smiles
CCOC(=O)/C(=C/C1CCOC(C1)(C)CC)/C#N
Isomeric Smiles
C(=C\C1CC(OCC1)(CC)C)(/C(=O)OCC)\C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5962217
LogD (pH = 7.4)
2.5962217
Log P
2.5962217
Molar Refractivity
69.8161
Polarizability
26.856691
Polar Surface Area
59.32
Rotatable Bonds
5
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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