Molecule

ID:88357

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₄S
Molecular Mass
288.27862
Exact Mass
288.02047775
Charge
0
InChI
InChI=1S/C13H8N2O4S/c1-7-9(14(16)17)6-10(15(18)19)12-8-4-2-3-5-11(8)20-13(7)12/h2-6H,1H3
InChIKey
XEHKPGSYLOOCBE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c2c(c1C)sc1c2cccc1
Isomeric Smiles
s1c2c(cccc2)c2c1c(c(cc2[N+](=O)[O-])[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.338243
LogD (pH = 7.4)
4.338243
Log P
4.338243
Molar Refractivity
75.323
Polarizability
29.519083
Polar Surface Area
91.64
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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