Molecule

ID:60322

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₄
Molecular Mass
291.30248
Exact Mass
291.12190604
Charge
0
InChI
InChI=1S/C14H17N3O4/c18-14(19)12-11(17(20)21)6-16(15-12)13-9-2-7-1-8(4-9)5-10(13)3-7/h6-10,13H,1-5H2,(H,18,19)/t7-,8+,9-,10+,13?
InChIKey
XFKAVEXMZMQGBI-VWBJNAOPSA-N
Canonic Smiles
[O-][N+](=O)c1cn(nc1C(=O)O)C1[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
Isomeric Smiles
n1(cc(c(n1)C(=O)O)[N+](=O)[O-])C1[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
Calculated Properties
JChem
Acid pKa
3.4297485
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5012154
LogD (pH = 7.4)
-0.8348789
Log P
2.5603259
Molar Refractivity
84.6205
Polarizability
27.638746
Polar Surface Area
100.94
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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