Molecule

ID:2008

General Information
Structure
Molecular Formula
C₂₃H₁₈Br₂N₂O₇S₂
Molecular Mass
658.33622
Exact Mass
655.89221693
Charge
0
InChI
InChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)
InChIKey
VSYGXLAJQDAWCZ-UHFFFAOYSA-N
Canonic Smiles
CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2c(o1)cc(cc2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
5.1077356
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
4.1065345
LogD (pH = 7.4)
2.4850063
Log P
4.641442
Molar Refractivity
141.3649
Polarizability
56.51983
Polar Surface Area
156.77
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.7
LOG S
-4.68
Solubility (Water)
1.37e-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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