Molecule

ID:89530

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c1-6(13)11-8-3-2-7(5-10)4-9(8)12(14)15/h2-4H,1H3,(H,11,13)
InChIKey
HCEWKFAGNGVVBE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)[N+](=O)[O-])NC(=O)C
Isomeric Smiles
N#Cc1cc(c(cc1)NC(=O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.589169
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0070362
LogD (pH = 7.4)
1.0070099
Log P
1.0070366
Molar Refractivity
53.9673
Polarizability
18.996178
Polar Surface Area
98.71
Rotatable Bonds
2
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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