Molecule

ID:73383

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c15-11(16)8-2-1-3-9(14(17)18)10(8)13-6-4-12-5-7-13/h1-3,12H,4-7H2,(H,15,16)
InChIKey
BFBIXTPJJSLRIX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1N1CCNCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cccc(c1N1CCNCC1)C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.9774175
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.336895
LogD (pH = 7.4)
-1.343533
Log P
-1.3301346
Molar Refractivity
65.8229
Polarizability
23.92167
Polar Surface Area
98.39
Rotatable Bonds
3
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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