Molecule

ID:37394

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClNO₂S₂
Molecular Mass
299.7963
Exact Mass
298.98414825
Charge
0
InChI
InChI=1S/C12H10ClNO2S2/c1-2-16-9-4-3-8(13)5-7(9)6-10-11(15)14-12(17)18-10/h3-6H,2H2,1H3,(H,14,15,17)/b10-6+
InChIKey
FWMYEYGAMZTVQD-UXBLZVDNSA-N
Canonic Smiles
CCOc1ccc(cc1/C=C\1/SC(=NC1=O)S)Cl
Isomeric Smiles
C\1(=C/c2c(ccc(c2)Cl)OCC)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.6858454
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3360875
LogD (pH = 7.4)
2.486132
Log P
3.5341556
Molar Refractivity
78.6863
Polarizability
30.029497
Polar Surface Area
38.66
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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