Molecule

ID:22071

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c15-11(16)8-3-5-13(6-4-8)10-2-1-9(7-12-10)14(17)18/h1-2,7-8H,3-6H2,(H,15,16)
InChIKey
RKRUADFRDLUFHR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(cc1)N1CCC(CC1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4977221
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.5429456
LogD (pH = 7.4)
-1.9110035
Log P
1.2878006
Molar Refractivity
64.3498
Polarizability
23.404871
Polar Surface Area
99.25
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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