Molecule

ID:88539

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₄
Molecular Mass
239.22792
Exact Mass
239.09060591
Charge
0
InChI
InChI=1S/C10H13N3O4/c1-7(15)12-8-2-3-9(11-4-5-14)10(6-8)13(16)17/h2-3,6,11,14H,4-5H2,1H3,(H,12,15)
InChIKey
ATLZGQJPRLSBPZ-UHFFFAOYSA-N
Canonic Smiles
OCCNc1ccc(cc1[N+](=O)[O-])NC(=O)C
Isomeric Smiles
N(c1cc(c(cc1)NCCO)[N+](=O)[O-])C(=O)C
Calculated Properties
JChem
Acid pKa
12.423203
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.5836165
LogD (pH = 7.4)
0.58361644
Log P
0.5836165
Molar Refractivity
64.7318
Polarizability
22.624254
Polar Surface Area
107.18
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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