Molecule

ID:1176

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₂BrF₃N₄O₄S
Molecular Mass
611.4307896
Exact Mass
610.04972286
Charge
0
InChI
InChI=1S/C25H22BrF3N4O4S/c1-2-19-31-21(14-8-9-14)22(24(30)34)33(19)12-13-7-10-18-16(11-13)20(26)23(37-18)15-5-3-4-6-17(15)32-38(35,36)25(27,28)29/h3-7,10-11,14,32H,2,8-9,12H2,1H3,(H2,30,34)
InChIKey
DUEWVPTZCSAMNB-UHFFFAOYSA-N
Canonic Smiles
CCc1nc(c(n1Cc1ccc2c(c1)c(Br)c(o2)c1ccccc1NS(=O)(=O)C(F)(F)F)C(=O)N)C1CC1
Isomeric Smiles
Brc1c2cc(Cn3c(c(nc3CC)C3CC3)C(=O)N)ccc2oc1c1c(NS(=O)(=O)C(F)(F)F)cccc1
Calculated Properties
JChem
Acid pKa
2.2661362
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.1792154
LogD (pH = 7.4)
4.3395157
Log P
3.3470178
Molar Refractivity
137.1475
Polarizability
54.258743
Polar Surface Area
120.22
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.89
LOG S
-4.61
Solubility (Water)
1.51e-02 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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