Molecule

ID:3347

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₂S
Molecular Mass
285.74988
Exact Mass
285.03387532
Charge
0
InChI
InChI=1S/C11H12ClN3O2S/c12-10-1-2-11(18(16,17)15-6-4-13)9-7-14-5-3-8(9)10/h1-3,5,7,15H,4,6,13H2
InChIKey
OGKYMFFYOWUTKV-UHFFFAOYSA-N
Canonic Smiles
NCCNS(=O)(=O)c1ccc(c2c1cncc2)Cl
Isomeric Smiles
c1nccc2c(Cl)ccc(c12)S(=O)(=O)NCCN
Calculated Properties
JChem
Acid pKa
9.557322
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5472498
LogD (pH = 7.4)
-1.3107704
Log P
-0.10191992
Molar Refractivity
70.1605
Polarizability
29.312641
Polar Surface Area
85.08
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.12
LOG S
-3.19
Solubility (Water)
1.84e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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