Molecule

ID:112504

General Information
Structure
MolImage
Molecular Formula
C₆H₃ClN₂O₇S
Molecular Mass
282.61522
Exact Mass
281.93494913
Charge
0
InChI
InChI=1S/C6H3ClN2O7S/c7-6-4(9(12)13)1-3(8(10)11)2-5(6)17(14,15)16/h1-2H,(H,14,15,16)
InChIKey
ODEUZCDONYETMV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)S(=O)(=O)O)Cl
Isomeric Smiles
OS(=O)(=O)c1cc(cc(c1Cl)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.6421769
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.73823315
LogD (pH = 7.4)
-0.7382332
Log P
1.6381656
Molar Refractivity
56.1347
Polarizability
21.202866
Polar Surface Area
146.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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