Geometry & MOs

Info

ID:	134591
PubChem CID:	51718796
Reduced:	BrO2N3C9H15 (1)
Stoich.:	AB2C3D9E15 (1)
Weight, g/mol:	444.146741
ΔH_f, kcal/mol:	-59.07
Dipole, Da:	9.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767377
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-(4-morpholin-4-ylsulfonylphenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CN1C(=C(C(=O)N(C1=O)C)Br)C[NH+](C)C

DOS

IR

Vibrations