Molecule

ID:60306

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₄
Molecular Mass
213.19064
Exact Mass
213.07495585
Charge
0
InChI
InChI=1S/C8H11N3O4/c1-5-8(11(14)15)6(2)10(9-5)4-3-7(12)13/h3-4H2,1-2H3,(H,12,13)
InChIKey
VGKCUVQITAZDAF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCn1nc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
n1(c(c(c(n1)C)[N+](=O)[O-])C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2751184
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8447176
LogD (pH = 7.4)
-3.0494883
Log P
0.16080011
Molar Refractivity
62.8113
Polarizability
18.789015
Polar Surface Area
100.94
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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