Geometry & MOs

Info

ID:

223879

PubChem CID:

85335693

Reduced:

SF3N5O6C28H40 (1)

Stoich.:

AB3C5D6E28F40 (1)

Weight, g/mol:

633.214486

ΔHf, kcal/mol:

-382.44

Dipole, Da:

3.64

IP(EA), eV:

 -8.74(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-(10,10-dimethyl-7,8-dihydro-6H-pyrido[1,2-a]indol-9-yl)ethenyl]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1,3-benzoxazol-3-ium-6-sulfonate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.OS(=O)(=O)O

DOS

IR

Vibrations