Molecule

ID:68403

General Information
Structure
Molecular Formula
C₇H₆ClNO₅S
Molecular Mass
251.64424
Exact Mass
250.96552098
Charge
0
InChI
InChI=1S/C7H6ClNO5S/c1-14-5-2-3-7(15(8,12)13)6(4-5)9(10)11/h2-4H,1H3
InChIKey
OGHAPVZVXLHURO-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Cl
Isomeric Smiles
c1(c(cc(cc1)OC)[N+](=O)[O-])S(=O)(=O)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7018617
LogD (pH = 7.4)
1.7018617
Log P
1.7018617
Molar Refractivity
53.0359
Polarizability
21.02558
Polar Surface Area
86.51
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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