Molecule

ID:36908

General Information
Structure
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c10-5-4-9(13)11-7-2-1-3-8(6-7)12(14)15/h1-3,6H,4H2,(H,11,13)
InChIKey
YCDLCHVIKUNVHM-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1ccc(cc1NC(=O)CC#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.689637
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1011176
LogD (pH = 7.4)
1.1011155
Log P
1.1011177
Molar Refractivity
53.5691
Polarizability
18.858128
Polar Surface Area
98.71
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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