Geometry & MOs

Info

ID:	137307
PubChem CID:	52186731
Reduced:	O2N3C21H32 (1)
Stoich.:	A2B3C21D32 (1)
Weight, g/mol:	336.152358
ΔH_f, kcal/mol:	-48.78
Dipole, Da:	2.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.880880
Charge, e:	1

Chem-info

IUPAC name:

1-(2,5-difluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]urea

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NC[C@@H](C2=CC=CO2)[NH+](C)C

DOS

IR

Vibrations