Molecule

ID:92557

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂OS
Molecular Mass
226.68268
Exact Mass
225.99676153
Charge
0
InChI
InChI=1S/C9H7ClN2OS/c1-12-7(8-3-2-4-14-8)5-6(11-12)9(10)13/h2-5H,1H3
InChIKey
GDRPADSBNGOLQL-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1c1cccs1)C(=O)Cl
Isomeric Smiles
s1c(ccc1)c1cc(nn1C)C(=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.322243
LogD (pH = 7.4)
2.3222432
Log P
2.3222432
Molar Refractivity
67.6077
Polarizability
22.28892
Polar Surface Area
34.89
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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