Molecule

ID:37905

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄
Molecular Mass
247.20686
Exact Mass
247.05930578
Charge
0
InChI
InChI=1S/C11H9N3O4/c12-13-11(15)7-4-9(18-14-7)6-1-2-8-10(3-6)17-5-16-8/h1-4H,5,12H2,(H,13,15)
InChIKey
XWVQJKDKMKCYBY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1noc(c1)c1ccc2c(c1)OCO2
Isomeric Smiles
c1(noc(c1)c1cc2c(OCO2)cc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.272358
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.46782827
LogD (pH = 7.4)
0.46825543
Log P
0.4682661
Molar Refractivity
61.4711
Polarizability
24.05216
Polar Surface Area
99.61
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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