Molecule

ID:30744

General Information
Structure
Molecular Formula
C₇H₇ClN₂O₃S
Molecular Mass
234.66008
Exact Mass
233.98659077
Charge
0
InChI
InChI=1S/C7H7ClN2O3S/c1-10-7(13)6(8)4(2-9-10)14-3-5(11)12/h2H,3H2,1H3,(H,11,12)
InChIKey
VIIUVGOMWCKKFL-UHFFFAOYSA-N
Canonic Smiles
Cn1ncc(c(c1=O)Cl)SCC(=O)O
Isomeric Smiles
c1(c(=O)n(ncc1SCC(=O)O)C)Cl
Calculated Properties
JChem
Acid pKa
3.622747
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.7215719
LogD (pH = 7.4)
-3.183128
Log P
0.15183762
Molar Refractivity
54.6265
Polarizability
20.252165
Polar Surface Area
69.97
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
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Molecule Details
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References
Bioactivity
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