Molecule

ID:50738

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₄
Molecular Mass
273.24414
Exact Mass
273.07495585
Charge
0
InChI
InChI=1S/C13H11N3O4/c1-20-13(17)9-4-2-8(3-5-9)10-6-11(16(18)19)12(14)15-7-10/h2-7H,1H3,(H2,14,15)
InChIKey
WCNALSCQAIDVFR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(cc1)c1cnc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1([N+](=O)[O-])cc(cnc1N)c1ccc(C(=O)OC)cc1
Calculated Properties
JChem
Acid pKa
16.475012
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.7613728
LogD (pH = 7.4)
2.7617862
Log P
2.7617915
Molar Refractivity
73.4012
Polarizability
27.814005
Polar Surface Area
111.03
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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