Molecule

ID:41760

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₄S
Molecular Mass
247.65554
Exact Mass
246.97060636
Charge
0
InChI
InChI=1S/C8H6ClNO4S/c9-6-3-5(10(13)14)1-2-7(6)15-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
RGWSUIQZUKJGEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccc(cc1Cl)[N+](=O)[O-]
Isomeric Smiles
c1c(c(ccc1[N+](=O)[O-])SCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
2.773557
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.35163692
LogD (pH = 7.4)
-1.1839178
Log P
2.3121412
Molar Refractivity
57.1786
Polarizability
21.518839
Polar Surface Area
83.12
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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