Molecule

ID:82131

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClN₂O₂S
Molecular Mass
235.71108
Exact Mass
235.03080131
Charge
0
InChI
InChI=1S/C8H12N2O2S.ClH/c1-10-13(11,12)6-7-2-4-8(9)5-3-7;/h2-5,10H,6,9H2,1H3;1H
InChIKey
VKLYKCNYIYHJEY-UHFFFAOYSA-N
Canonic Smiles
CNS(=O)(=O)Cc1ccc(cc1)[NH2+].[Cl-]
Isomeric Smiles
S(=O)(=O)(Cc1ccc(cc1)[NH2+])NC.[Cl-]
Calculated Properties
JChem
Acid pKa
11.459515
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.28228763
LogD (pH = 7.4)
-0.26410788
Log P
-0.26383707
Molar Refractivity
62.6312
Polarizability
20.767551
Polar Surface Area
73.81
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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