Molecule

ID:35855

General Information
Structure
Molecular Formula
C₇H₇ClN₂O₂S
Molecular Mass
218.66068
Exact Mass
217.99167615
Charge
0
InChI
InChI=1S/C7H7ClN2O2S/c1-2-13-7-9-3-4(8)5(10-7)6(11)12/h3H,2H2,1H3,(H,11,12)
InChIKey
QVLLQQCIXDDUBY-UHFFFAOYSA-N
Canonic Smiles
CCSc1nc(C(=O)O)c(cn1)Cl
Isomeric Smiles
c1(nc(ncc1Cl)SCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1042712
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.11314956
LogD (pH = 7.4)
-1.2041603
Log P
2.2572465
Molar Refractivity
51.914
Polarizability
19.684597
Polar Surface Area
63.08
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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