Molecule

ID:28537

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₄
Molecular Mass
261.23344
Exact Mass
261.07495585
Charge
0
InChI
InChI=1S/C12H11N3O4/c1-19-11-3-2-9(8-16)6-10(11)7-14-5-4-12(13-14)15(17)18/h2-6,8H,7H2,1H3
InChIKey
KNEGYIQWZRNSIN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1ccc(n1)[N+](=O)[O-])C=O
Isomeric Smiles
c1([N+](=O)[O-])nn(cc1)Cc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.2148519
LogD (pH = 7.4)
2.2148519
Log P
2.2148519
Molar Refractivity
80.2594
Polarizability
24.875051
Polar Surface Area
89.94
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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