Molecule
ID:84657
General Information
Molecular Formula
C₁₇H₁₆N₂O₄
Molecular Mass
312.31994
Exact Mass
312.111007
Charge
0
InChI
InChI=1S/C12H11NO4.C5H5N/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15;1-2-4-6-5-3-1/h3-6H,1-2H3,(H,14,15);1-5H
InChIKey
FNYATZXBRUUCAN-UHFFFAOYSA-N
Canonic Smiles
c1ccc[nH+]c1.N#C/C(=C\c1ccc(c(c1)OC)OC)/C(=O)[O-]
Isomeric Smiles
N#C/C(=C\c1cc(c(cc1)OC)OC)/C(=O)[O-].[nH+]1ccccc1
Calculated Properties
JChem
Acid pKa
3.1528175
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-0.6888842
LogD (pH = 7.4)
-1.820777
Log P
1.6326023
Molar Refractivity
71.877
Polarizability
22.84892
Polar Surface Area
82.38
Rotatable Bonds
4
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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