Molecule

ID:125736

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O₄S₃
Molecular Mass
383.89456
Exact Mass
382.98349662
Charge
0
InChI
InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)/t11-/m1/s1
InChIKey
VGLGVJVUHYTIIU-LLVKDONJSA-N
Canonic Smiles
C=CCSC[C@@H]1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N
Isomeric Smiles
O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)N[C@@H](N2)CSCC=C)N
Calculated Properties
JChem
Acid pKa
9.051268
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.83119017
LogD (pH = 7.4)
0.8227282
Log P
0.8312989
Molar Refractivity
89.4859
Polarizability
35.409878
Polar Surface Area
118.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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