Molecule
ID:121502
General Information
Molecular Formula
C₁₆H₁₂N₂O₄
Molecular Mass
296.27748
Exact Mass
296.07970687
Charge
0
InChI
InChI=1S/C16H12N2O4/c17-7-9-3-1-2-4-10(9)18-8-16-6-5-11(22-16)12(15(20)21)13(16)14(18)19/h1-6,11-13H,8H2,(H,20,21)
InChIKey
XHORVXDSTBICDQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccccc1N1CC23C(C1=O)C(C(O3)C=C2)C(=O)O
Isomeric Smiles
C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1c(C#N)cccc1
Calculated Properties
JChem
Acid pKa
3.1614592
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6438283
LogD (pH = 7.4)
-2.7823956
Log P
0.6695836
Molar Refractivity
75.4507
Polarizability
28.779793
Polar Surface Area
90.63
Rotatable Bonds
2
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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