Molecule

ID:33607

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₃
Molecular Mass
269.25544
Exact Mass
269.08004123
Charge
0
InChI
InChI=1S/C14H11N3O3/c18-14(19)10-6-7-12-15-16-13(17(12)8-10)9-20-11-4-2-1-3-5-11/h1-8H,9H2,(H,18,19)
InChIKey
UNYAJGRKERXSRL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2n(c1)c(COc1ccccc1)nn2
Isomeric Smiles
n12cc(ccc2nnc1COc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5560982
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8461068
LogD (pH = 7.4)
-2.2629046
Log P
0.97116077
Molar Refractivity
73.8116
Polarizability
26.879494
Polar Surface Area
76.72
Rotatable Bonds
4
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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