N-(6-CHLORO-2-METHOXY-ACRIDIN-9-YL)-N'-[3-(6-CHLORO-2-METHOXY-ACRIDIN-9-YLAMINO)-PROPYL]-PROPANE-1,3-DIAMINE TRIS(TRIFLUOROACETATE)

/static/temp/default.svg Search structure
Molecule Category Salt-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HFLVLMFLGOBXDK-UHFFFAOYSA-N
Smiles COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCNc4c5ccc(Cl)cc5nc6ccc(OC)cc46)c2c1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
InChI
InChI=1S/C34H33Cl2N5O2.3C2HF3O2/c1-42-23-7-11-29-27(19-23)33(25-9-5-21(35)17-31(25)40-29)38-15-3-13-37-14-4-16-39-34-26-10-6-22(36)18-32(26)41-30-12-8-24(43-2)20-28(30)34;3*3-2(4,5)1(6)7/h5-12,17-20,37H,3-4,13-16H2,1-2H3,(H,38,40)(H,39,41);3*(H,6,7)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H36Cl2F9N5O8
Molecular Weight 956.63
AlogP 7.17
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 80.33
Molecular species BASE
Aromatic Rings 6.0
Heavy Atoms 43.0

Cross References

Resources Reference
ChEMBL CHEMBL2259992
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