Molecule

ID:27411

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅Cl₂N₃O₃S
Molecular Mass
352.2368
Exact Mass
351.02111772
Charge
0
InChI
InChI=1S/C12H15Cl2N3O3S/c13-9-1-2-10(14)11(7-9)21(19,20)17-5-3-8(4-6-17)12(18)16-15/h1-2,7-8H,3-6,15H2,(H,16,18)
InChIKey
MYCYYYGAIMVLGH-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1cc(Cl)ccc1Cl
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1Cl)Cl)N1CCC(C(=O)NN)CC1
Calculated Properties
JChem
Acid pKa
10.969284
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2018914
LogD (pH = 7.4)
1.2042716
Log P
1.2044104
Molar Refractivity
82.3071
Polarizability
32.49775
Polar Surface Area
92.5
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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