Molecule

ID:40657

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c1-5-9-7-4-6(10(11)12)2-3-8(7)13-5/h2-4H,1H3
InChIKey
UCZSXRHVXKAGFU-UHFFFAOYSA-N
Canonic Smiles
Cc1oc2c(n1)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
n1c2cc(ccc2oc1C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.382914
LogD (pH = 7.4)
1.3829143
Log P
1.3829143
Molar Refractivity
44.4885
Polarizability
17.480099
Polar Surface Area
71.85
Rotatable Bonds
1
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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