Geometry & MOs

Info

ID:	139777
PubChem CID:	52594203
Reduced:	SN2O6C18H22 (1)
Stoich.:	AB2C6D18E22 (1)
Weight, g/mol:	412.04274
ΔH_f, kcal/mol:	-207.69
Dipole, Da:	11.67
IP(EA), eV:	-8.89(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-bromo-2-chlorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)[C@@H](CNC(=O)NC2=CC=C(C=C2)S(=O)(=O)C)O

DOS

IR

Vibrations