Molecule
ID:51173
General Information
Molecular Formula
C₁₅H₁₆N₂O₄
Molecular Mass
288.29854
Exact Mass
288.111007
Charge
0
InChI
InChI=1S/C15H16N2O4/c1-3-20-14(18)11-7-10(8-16)13(15(19)21-4-2)17-12(11)9-5-6-9/h7,9H,3-6H2,1-2H3
InChIKey
KFILACIZRZVYTN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(C#N)c(nc1C1CC1)C(=O)OCC
Isomeric Smiles
c1(c(nc(c(c1)C#N)C(=O)OCC)C1CC1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4292562
LogD (pH = 7.4)
2.4292562
Log P
2.4292562
Molar Refractivity
74.7892
Polarizability
28.582266
Polar Surface Area
89.28
Rotatable Bonds
7
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
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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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