Molecule

ID:87777

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₅
Molecular Mass
210.14364
Exact Mass
210.0276713
Charge
0
InChI
InChI=1S/C8H6N2O5/c11-9(12)6-3-5-1-2-15-8(5)7(4-6)10(13)14/h3-4H,1-2H2
InChIKey
NDLMVUTUPSDFML-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2CCOc2c(c1)[N+](=O)[O-]
Isomeric Smiles
O1c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7354314
LogD (pH = 7.4)
1.7354314
Log P
1.7354314
Molar Refractivity
50.4802
Polarizability
17.841919
Polar Surface Area
100.87
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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