Molecule

ID:86786

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,1H3
InChIKey
ACAYRJJVKPMSIS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1[N+](=O)[O-])C#N
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)C#N)OC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6116549
LogD (pH = 7.4)
1.6116549
Log P
1.6116549
Molar Refractivity
44.5633
Polarizability
16.612144
Polar Surface Area
76.16
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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