Molecule

ID:42504

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c15-11(16)9-7-8(14(17)18)1-2-10(9)13-5-3-12-4-6-13/h1-2,7,12H,3-6H2,(H,15,16)
InChIKey
VWUVCZAMVSJRDI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1N1CCNCC1)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)N1CCNCC1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.014953
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.3379884
LogD (pH = 7.4)
-1.3410783
Log P
-1.3305156
Molar Refractivity
65.8229
Polarizability
23.918945
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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