Molecule

ID:115598

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₃
Molecular Mass
269.25544
Exact Mass
269.08004123
Charge
0
InChI
InChI=1S/C14H11N3O3/c1-16-7-10-12(11(8-16)14(19)20)15-17(13(10)18)9-5-3-2-4-6-9/h2-8H,1H3,(H,19,20)
InChIKey
ICXPWRPSTSMGOO-UHFFFAOYSA-N
Canonic Smiles
Cn1cc(C(=O)O)c2c(c1)c(=O)n(n2)c1ccccc1
Isomeric Smiles
c12c(c(cn(c2)C)C(=O)O)nn(c1=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8734362
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.2722133
LogD (pH = 7.4)
-1.8678286
Log P
1.3594781
Molar Refractivity
72.0133
Polarizability
26.723803
Polar Surface Area
73.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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