Geometry & MOs

Info

ID:	217848
PubChem CID:	85088486
Reduced:	BrNO2C21H28 (1)
Stoich.:	ABC2D21E28 (1)
Weight, g/mol:	407.04582
ΔH_f, kcal/mol:	-83.61
Dipole, Da:	3.23
IP(EA), eV:	-9.38(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-1-(4-methylphenyl)sulfonyl-4-(phenylselanylmethylidene)pyrrolidine

Drug info:

PubChemData

Smile

CC(C)C1COC2(N1C(=O)C(C2)(CCC3=CC=CC=C3Br)CC=C)C

DOS

IR

Vibrations