Molecule

ID:91014

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3
InChIKey
OIORBBLUSMONPW-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1ccc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
N(=C=O)c1cc(c(cc1)C)[N+](=O)[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
47.4959
Polarizability
16.353313
Polar Surface Area
75.25
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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