Molecule

ID:34467

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₇
Molecular Mass
304.21182
Exact Mass
304.03315061
Charge
0
InChI
InChI=1S/C13H8N2O7/c16-13(17)8-1-3-11(4-2-8)22-12-6-9(14(18)19)5-10(7-12)15(20)21/h1-7H,(H,16,17)
InChIKey
ATFCAZVCTUZJIS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Oc2ccc(cc2)C(=O)O)cc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(cc(c1)[N+](=O)[O-])Oc1ccc(cc1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.2980485
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.7847141
LogD (pH = 7.4)
0.0466707
Log P
3.0110843
Molar Refractivity
74.2044
Polarizability
26.925594
Polar Surface Area
138.17
Rotatable Bonds
5
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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