Molecule

ID:6249

General Information
Structure
MolImage
Molecular Formula
C₈H₈Cl₃N₃O₄S₂
Molecular Mass
380.65582
Exact Mass
378.90218079
Charge
0
InChI
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
InChIKey
LMJSLTNSBFUCMU-MRVPVSSYSA-N
Canonic Smiles
ClC([C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl
Isomeric Smiles
S1(=O)(=O)N[C@H](C(Cl)Cl)Nc2cc(Cl)c(S(=O)(=O)N)cc12
Calculated Properties
JChem
Acid pKa
8.998993
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.9732261
LogD (pH = 7.4)
0.9636371
Log P
0.97334945
Molar Refractivity
77.4351
Polarizability
31.037252
Polar Surface Area
118.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.86
LOG S
-2.96
Solubility (Water)
4.15e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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