Molecule

ID:85991

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂S
Molecular Mass
218.66068
Exact Mass
217.99167615
Charge
0
InChI
InChI=1S/C7H7ClN2O2S/c8-3-6(9)10-12-7(11)5-1-2-13-4-5/h1-2,4H,3H2,(H2,9,10)
InChIKey
YJBZJIKBGCOHNI-UHFFFAOYSA-N
Canonic Smiles
ClC/C(=N/OC(=O)c1cscc1)/N
Isomeric Smiles
N(=C(\N)/CCl)\OC(=O)c1cscc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5510387
LogD (pH = 7.4)
1.5512091
Log P
1.5512112
Molar Refractivity
50.0907
Polarizability
19.127357
Polar Surface Area
64.68
Rotatable Bonds
4
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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