Molecule

ID:88516

General Information
Structure
MolImage
Molecular Formula
C₆H₄ClNO₃S
Molecular Mass
205.61886
Exact Mass
204.96004167
Charge
0
InChI
InChI=1S/C6H4ClNO3S/c1-3(9)5-2-4(8(10)11)6(7)12-5/h2H,1H3
InChIKey
HHHNIUPEIAJYKY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(sc1Cl)C(=O)C
Isomeric Smiles
s1c(c([N+](=O)[O-])cc1C(=O)C)Cl
Calculated Properties
JChem
Acid pKa
14.570956
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1537995
LogD (pH = 7.4)
2.1537995
Log P
2.1537995
Molar Refractivity
44.6401
Polarizability
16.85155
Polar Surface Area
62.89
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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