Molecule

ID:7924

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
InChIKey
WAVKEPUFQMUGBP-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
C(C#N)c1cc([N+](=O)[O-])ccc1
Calculated Properties
JChem
Acid pKa
12.279378
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6089271
LogD (pH = 7.4)
1.6089214
Log P
1.6089271
Molar Refractivity
42.6654
Polarizability
15.741258
Polar Surface Area
66.93
Rotatable Bonds
2
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
No Data Available
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Molecule Details
References
Bioactivity
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