Molecule

ID:35142

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClN₃O₅S
Molecular Mass
289.65246
Exact Mass
288.95601892
Charge
0
InChI
InChI=1S/C8H4ClN3O5S/c9-3-1-4(18-2-5(13)14)8(12(15)16)7-6(3)10-17-11-7/h1H,2H2,(H,13,14)
InChIKey
LEIJUUNMDKBYLE-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(SCC(=O)O)cc(c2c1non2)Cl
Isomeric Smiles
c12c(c(cc(c1non2)Cl)SCC(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.4499712
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.37755218
LogD (pH = 7.4)
-1.7275683
Log P
1.662164
Molar Refractivity
63.2554
Polarizability
24.309772
Polar Surface Area
122.04
Rotatable Bonds
4
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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