Molecule

ID:27679

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂O₂S₂
Molecular Mass
242.3179
Exact Mass
242.01836957
Charge
0
InChI
InChI=1S/C9H10N2O2S2/c1-2-11-15(12,13)9-5-3-8(4-6-9)10-7-14/h3-6,11H,2H2,1H3
InChIKey
XKOLBTBZTBGUOZ-UHFFFAOYSA-N
Canonic Smiles
CCNS(=O)(=O)c1ccc(cc1)N=C=S
Isomeric Smiles
S(=O)(=O)(c1ccc(N=C=S)cc1)NCC
Calculated Properties
JChem
Acid pKa
10.0482025
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1815743
LogD (pH = 7.4)
2.180722
Log P
2.1815858
Molar Refractivity
64.9241
Polarizability
24.984785
Polar Surface Area
58.53
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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