Molecule

ID:35899

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c1-6-7(9-5-11)3-2-4-8(6)10(12)13/h2-4H,1H3
InChIKey
NSEABHDWHUBNCA-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cccc(c1C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1c(c(N=C=O)ccc1)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.336207
LogD (pH = 7.4)
2.3362072
Log P
2.3362072
Molar Refractivity
46.4917
Polarizability
16.354664
Polar Surface Area
72.57
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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