Molecule

ID:4038

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BrCl₂NO₂S
Molecular Mass
413.15734
Exact Mass
410.94621712
Charge
0
InChI
InChI=1S/C14H16BrCl2NO2S/c1-8(10-4-6-11(15)7-5-10)18-12(19)13(21(3)20)9(2)14(13,16)17/h4-9H,1-3H3,(H,18,19)/t8-,9-,13+,21-/m0/s1
InChIKey
VMASMYSTIDDLTO-IHOOPEAUSA-N
Canonic Smiles
Brc1ccc(cc1)[C@@H](NC(=O)[C@]1([S@@](=O)C)[C@@H](C1(Cl)Cl)C)C
Isomeric Smiles
C[C@H](NC(=O)[C@@]1([C@H](C)C1(Cl)Cl)[S@@](=O)C)c1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
10.436957
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1815565
LogD (pH = 7.4)
3.1812077
Log P
3.181561
Molar Refractivity
91.4207
Polarizability
35.771973
Polar Surface Area
46.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.61
LOG S
-3.79
Solubility (Water)
6.77e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
References
Bioactivity
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