Geometry & MOs

Info

ID:

167383

PubChem CID:

74818630

Reduced:

F2N3O3C23H29 (1)

Stoich.:

A2B3C3D23E29 (1)

Weight, g/mol:

1041.339699

ΔHf, kcal/mol:

-195.13

Dipole, Da:

5.48

IP(EA), eV:

 -9.31(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[bis[3-[4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propyl]-methylazaniumyl]methyl]benzoate

Drug info:

PubChemData

Smile

CC1CCC(N1C(=O)C2=CC=C(C=C2)C(C)NC(=O)C3(CC3)NC(=O)C4CC4(F)F)C

DOS

IR

Vibrations