Molecule

ID:24192

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₂S
Molecular Mass
244.69796
Exact Mass
244.00732622
Charge
0
InChI
InChI=1S/C9H8N2O2S.ClH/c10-9-11-6-2-1-5(4-8(12)13)3-7(6)14-9;/h1-3H,4H2,(H2,10,11)(H,12,13);1H
InChIKey
QHRSZQTZNOTXON-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc2c(c1)sc(n2)N.Cl
Isomeric Smiles
c1(nc2c(s1)cc(CC(=O)O)cc2)N.Cl
Calculated Properties
JChem
Acid pKa
3.7644155
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.4958109
LogD (pH = 7.4)
-1.139841
Log P
0.73860884
Molar Refractivity
52.61
Polarizability
20.955645
Polar Surface Area
76.21
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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