Molecule

ID:36951

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₄
Molecular Mass
227.21722
Exact Mass
227.09060591
Charge
0
InChI
InChI=1S/C9H13N3O4/c1-6-9(12(15)16)7(2)11(10-6)5-3-4-8(13)14/h3-5H2,1-2H3,(H,13,14)
InChIKey
OKRDHPPYUAMLIR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
n1c(c(c(n1CCCC(=O)O)C)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
3.4276052
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4029365
LogD (pH = 7.4)
-2.7248123
Log P
0.5028233
Molar Refractivity
67.5663
Polarizability
20.59853
Polar Surface Area
100.94
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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