Molecule
ID:83372
General Information
Molecular Formula
C₁₂H₁₅Cl₃N₂O₅S
Molecular Mass
405.6819
Exact Mass
403.97672563
Charge
0
InChI
InChI=1S/C12H15Cl3N2O5S/c1-17(2)23(20,21)9-6-7(4-5-8(9)22-3)10(18)16-11(19)12(13,14)15/h4-6,11,19H,1-3H3,(H,16,18)
InChIKey
IWUDDTFYECBIHN-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)N(C)C)C(=O)NC(C(Cl)(Cl)Cl)O
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1OC)C(=O)NC(C(Cl)(Cl)Cl)O)N(C)C
Calculated Properties
JChem
Acid pKa
10.974788
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.1542044
LogD (pH = 7.4)
1.1540904
Log P
1.1542059
Molar Refractivity
89.432
Polarizability
34.845234
Polar Surface Area
95.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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