Molecule

ID:60317

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃
Molecular Mass
197.19124
Exact Mass
197.08004123
Charge
0
InChI
InChI=1S/C8H11N3O3/c1-6(7(2)12)4-10-5-8(3-9-10)11(13)14/h3,5-6H,4H2,1-2H3
InChIKey
XUYUKRNZHMMHIT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C(Cn1ncc(c1)[N+](=O)[O-])C
Isomeric Smiles
n1(cc(cn1)[N+](=O)[O-])CC(C(=O)C)C
Calculated Properties
JChem
Acid pKa
19.007557
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.92869663
LogD (pH = 7.4)
0.9286979
Log P
0.9286979
Molar Refractivity
61.1957
Polarizability
18.401852
Polar Surface Area
80.71
Rotatable Bonds
4
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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