Molecule

ID:88809

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₃
Molecular Mass
269.25544
Exact Mass
269.08004123
Charge
0
InChI
InChI=1S/C14H11N3O3/c1-20-14-5-3-2-4-13(14)16-12-7-6-11(17(18)19)8-10(12)9-15/h2-8,16H,1H3
InChIKey
ZTABZAZHPHLZEG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1ccccc1OC)[N+](=O)[O-]
Isomeric Smiles
N(c1c(cccc1)OC)c1ccc(cc1C#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.459974
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.0515807
LogD (pH = 7.4)
3.0515807
Log P
3.0515807
Molar Refractivity
74.0537
Polarizability
27.286396
Polar Surface Area
90.87
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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