Molecule

ID:36912

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₃
Molecular Mass
205.17018
Exact Mass
205.0487411
Charge
0
InChI
InChI=1S/C9H7N3O3/c10-6-5-9(13)11-7-3-1-2-4-8(7)12(14)15/h1-4H,5H2,(H,11,13)
InChIKey
KOSHCVNYQCNGAV-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1)NC(=O)CC#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.237693
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1011169
LogD (pH = 7.4)
1.1010576
Log P
1.1011177
Molar Refractivity
53.5691
Polarizability
18.860342
Polar Surface Area
98.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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