Molecule

ID:35248

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃O₃
Molecular Mass
197.19124
Exact Mass
197.08004123
Charge
0
InChI
InChI=1S/C8H11N3O3/c1-3-7(12)5-10-4-6(2)8(9-10)11(13)14/h4H,3,5H2,1-2H3
InChIKey
BPFVXLQSUDOQAQ-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Cn1cc(c(n1)[N+](=O)[O-])C
Isomeric Smiles
c1(c(cn(n1)CC(=O)CC)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
18.215488
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9571136
LogD (pH = 7.4)
1.9571136
Log P
1.9571136
Molar Refractivity
61.9034
Polarizability
18.339184
Polar Surface Area
80.71
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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