Molecule

ID:3001

General Information
Structure
MolImage
Molecular Formula
C₂₆H₁₉Br₂N₃O₇S₃
Molecular Mass
741.44796
Exact Mass
738.87518696
Charge
0
InChI
InChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)
InChIKey
SXKBTDJJEQQEGE-UHFFFAOYSA-N
Canonic Smiles
CCc1oc2c(c1C(=O)c1cc(Br)c(c(c1)Br)O)ccc(c2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Isomeric Smiles
CCc1c(C(=O)c2cc(Br)c(O)c(Br)c2)c2c(o1)cc(cc2)S(=O)(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccs1
Calculated Properties
JChem
Acid pKa
4.9988804
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
5.1343246
LogD (pH = 7.4)
2.8905785
Log P
5.8661194
Molar Refractivity
160.7209
Polarizability
63.934383
Polar Surface Area
155.67
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.08
LOG S
-5.05
Solubility (Water)
6.55e-03 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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