Geometry & MOs

Info

ID:

443860

PubChem CID:

135260188

Reduced:

SF3N4O6H27C32 (1)

Stoich.:

AB3C4D6E27F32 (1)

Weight, g/mol:

1046.394966

ΔHf, kcal/mol:

-228.97

Dipole, Da:

2.85

IP(EA), eV:

 -9.42(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(4-chlorophenyl)-1-(3,4-dihydroxybutyl)-3-[4-[2-[4-[[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylamino]phenyl]ethynyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=NC(=C(O1)C2=CC(C=CC2(CO)C3=CC(=NN3C)[C@H](C)C#N)C4=CC(=CC(=C4)S(=O)(=O)C)F)C5=CC6=C(C=C5)OC(O6)(F)F

DOS

IR

Vibrations