Molecule

ID:14851

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₃O₄
Molecular Mass
199.16406
Exact Mass
199.05930578
Charge
0
InChI
InChI=1S/C7H9N3O4/c11-7(12)2-1-3-9-5-6(4-8-9)10(13)14/h4-5H,1-3H2,(H,11,12)
InChIKey
DIVZBTHOMHFWMN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1ncc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cnn(c1)CCCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.087846
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0377867
LogD (pH = 7.4)
-3.1185381
Log P
0.3447473
Molar Refractivity
57.8251
Polarizability
17.125858
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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