Molecule

ID:27320

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₅
Molecular Mass
291.25942
Exact Mass
291.08552053
Charge
0
InChI
InChI=1S/C13H13N3O5/c1-8-2-4-11(10(6-8)16(18)19)20-7-9-3-5-12(21-9)13(17)15-14/h2-6H,7,14H2,1H3,(H,15,17)
InChIKey
BIJRFEXFCDQNRB-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(o1)COc1ccc(cc1[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c(OCc2oc(C(=O)NN)cc2)ccc(c1)C)[O-]
Calculated Properties
JChem
Acid pKa
11.896408
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.527384
LogD (pH = 7.4)
1.5278473
Log P
1.5278656
Molar Refractivity
75.3306
Polarizability
27.327648
Polar Surface Area
123.31
Rotatable Bonds
5
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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