Molecule

ID:81053

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉N₃O₃
Molecular Mass
267.23956
Exact Mass
267.06439116
Charge
0
InChI
InChI=1S/C14H9N3O3/c15-17-16-12-7-3-2-6-11(12)14(19)20-13-8-4-1-5-10(13)9-18/h1-9H
InChIKey
PTPDDRPTKWXZQR-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=Nc1ccccc1C(=O)Oc1ccccc1C=O
Isomeric Smiles
[N+](=[N-])=Nc1ccccc1C(=O)Oc1ccccc1C=O
Calculated Properties
JChem
Acid pKa
4.1977572
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.404842
LogD (pH = 7.4)
5.425158
Log P
3.8304257
Molar Refractivity
94.8052
Polarizability
26.636538
Polar Surface Area
80.75
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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