Molecule

ID:24174

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClN₃O₂S
Molecular Mass
231.65944
Exact Mass
230.98692513
Charge
0
InChI
InChI=1S/C7H5N3O2S.ClH/c11-3-5-1-2-6(12-5)13-7-8-4-9-10-7;/h1-4H,(H,8,9,10);1H
InChIKey
NCJLFHRQDOBDSE-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)Sc1n[nH]cn1.Cl
Isomeric Smiles
c1(Sc2nc[nH]n2)oc(cc1)C=O.Cl
Calculated Properties
JChem
Acid pKa
8.729498
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3202306
LogD (pH = 7.4)
1.3010236
Log P
1.3204856
Molar Refractivity
49.7778
Polarizability
17.798143
Polar Surface Area
71.78
Rotatable Bonds
3
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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