Molecule

ID:129228

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄N₄O₃
Molecular Mass
334.32876
Exact Mass
334.10659033
Charge
0
InChI
InChI=1S/C18H14N4O3/c1-10-20-17(22-25-10)14-9-13-15(21-18(14)23)6-7-19-16(13)11-4-3-5-12(8-11)24-2/h3-9H,1-2H3,(H,21,23)
InChIKey
JQOFKKWHXGQABB-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1nccc2c1cc(c1noc(n1)C)c(=O)[nH]2
Isomeric Smiles
COc1cccc(c1)c1nccc2[nH]c(=O)c(cc12)c1nc(C)on1
Calculated Properties
JChem
Acid pKa
12.445987
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.818786
LogD (pH = 7.4)
2.895106
Log P
2.8961816
Molar Refractivity
93.5195
Polarizability
35.259117
Polar Surface Area
90.14
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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