Molecule

ID:81669

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₃S
Molecular Mass
248.68666
Exact Mass
248.00224084
Charge
0
InChI
InChI=1S/C8H9ClN2O3S/c1-14-8(13)7-5(2-3-15-7)10-11-6(12)4-9/h2-3,10H,4H2,1H3,(H,11,12)
InChIKey
VPCHERKLMYVAFY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNc1ccsc1C(=O)OC
Isomeric Smiles
s1c(c(NNC(=O)CCl)cc1)C(=O)OC
Calculated Properties
JChem
Acid pKa
11.214948
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1756163
LogD (pH = 7.4)
2.175558
Log P
2.175617
Molar Refractivity
57.8149
Polarizability
21.501593
Polar Surface Area
67.43
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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