Molecule

ID:60124

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O₄
Molecular Mass
207.143
Exact Mass
207.02800566
Charge
0
InChI
InChI=1S/C8H5N3O4/c1-5-2-3-7(10(12)13)6(4-9)8(5)11(14)15/h2-3H,1H3
InChIKey
GWFIKVZNVDFMQB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(ccc(c1[N+](=O)[O-])C)[N+](=O)[O-]
Isomeric Smiles
c1c(c(c(c(c1)C)[N+](=O)[O-])C#N)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.2227318
LogD (pH = 7.4)
2.2227318
Log P
2.2227318
Molar Refractivity
51.4702
Polarizability
17.849237
Polar Surface Area
115.43
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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