Molecule

ID:14134

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₂S
Molecular Mass
244.69796
Exact Mass
244.00732622
Charge
0
InChI
InChI=1S/C9H8N2O2S.ClH/c10-9-11-7(4-14-9)6-2-1-5(12)3-8(6)13;/h1-4,12-13H,(H2,10,11);1H
InChIKey
IKZHBUBOEHGRCO-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)O)c1csc(n1)N.Cl
Isomeric Smiles
c1(nc(sc1)N)c1c(cc(cc1)O)O.Cl
Calculated Properties
JChem
Acid pKa
8.48171
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.9001012
LogD (pH = 7.4)
1.8786618
Log P
1.9133077
Molar Refractivity
54.1661
Polarizability
21.396442
Polar Surface Area
79.37
Rotatable Bonds
1
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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