Geometry & MOs

Info

ID:

445330

PubChem CID:

135266182

Reduced:

ClF3S3N6O7C53H58 (1)

Stoich.:

AB3C3D6E7F53G58 (1)

Weight, g/mol:

976.248894

ΔHf, kcal/mol:

-346.82

Dipole, Da:

5.51

IP(EA), eV:

 -7.95(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[4-[3-[2-(4-chlorophenyl)-1,5-dimethyl-4-(morpholine-4-carbonyl)pyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-4-(2-phenylsulfanylethylamino)-3-(trifluoromethylsulfonyl)benzenesulfinamide

Drug info:

PubChemData

Smile

C1CCN2C(=C(C(=C2C3=CC=C(C=C3)Cl)C4=CC(=CC=C4)N5CCN(CC5)C6=CC=C(C=C6)NS(=O)(=O)C7=CC(=C(C=C7)N[C@H](CCN8CCC(CC8)O)CSC9=CC=CC=C9)S(=O)(=O)C(F)(F)F)C(O)O)C1

DOS

IR

Vibrations