Geometry & MOs

Info

ID:	219724
PubChem CID:	85164683
Reduced:	F3N3O4C31H38 (1)
Stoich.:	A3B3C4D31E38 (1)
Weight, g/mol:	575.07257
ΔH_f, kcal/mol:	-272.26
Dipole, Da:	35.89
IP(EA), eV:	-6.71(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[5-(2-bromoethenyl)-2,4-dioxo-1,3-diazinan-1-yl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

C1CC(N(C1)C(=O)CC2C3=CC=CC=C3CCC4=CC=CC=C24)C(=O)NCC5CCC(CC5)[NH3+].C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations