Molecule

ID:44544

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉ClN₂O₂S
Molecular Mass
280.73006
Exact Mass
280.00732622
Charge
0
InChI
InChI=1S/C12H8N2O2S.ClH/c15-11(16)10-7-14-6-9(13-12(14)17-10)8-4-2-1-3-5-8;/h1-7H,(H,15,16);1H
InChIKey
AZQQXYLKEFPOIZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2n(c1)cc(n2)c1ccccc1.Cl
Isomeric Smiles
c12n(cc(s2)C(=O)O)cc(n1)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
3.4187088
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.33087757
LogD (pH = 7.4)
-0.96456486
Log P
2.1169376
Molar Refractivity
75.3169
Polarizability
25.27385
Polar Surface Area
54.6
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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