Geometry & MOs

Info

ID:	217937
PubChem CID:	85088620
Reduced:	BO2F4C22H30 (1)
Stoich.:	AB2C4D22E30 (1)
Weight, g/mol:	413.071528
ΔH_f, kcal/mol:	-401.34
Dipole, Da:	12.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.815320
Charge, e:	0

Chem-info

IUPAC name:

(4-nitrophenyl)methyl 2-(1-oxo-1,3-thiazolidine-3-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

[B-](F)(F)(F)F.CC(C)O[C]1C2=C(C3CCC2C3)C(=[O+]C(C)C)C4=C1C5CCC4C5

DOS

IR

Vibrations