Molecule

ID:56188

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈N₂O₆
Molecular Mass
312.23382
Exact Mass
312.03823599
Charge
0
InChI
InChI=1S/C15H8N2O6/c18-13-9-5-3-7-11(17(22)23)12(9)14(19)16(13)10-6-2-1-4-8(10)15(20)21/h1-7H,(H,20,21)
InChIKey
LAXXNQDTKSMKOA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1N1C(=O)c2c(C1=O)cccc2[N+](=O)[O-]
Isomeric Smiles
c1(ccccc1C(=O)O)N1C(=O)c2c(c(ccc2)[N+](=O)[O-])C1=O
Calculated Properties
JChem
Acid pKa
3.3371422
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.025070246
LogD (pH = 7.4)
-1.2453412
Log P
2.1726246
Molar Refractivity
78.57
Polarizability
28.446043
Polar Surface Area
120.5
Rotatable Bonds
3
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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