Geometry & MOs

Info

ID:	137862
PubChem CID:	52273957
Reduced:	ON6C19H29 (1)
Stoich.:	AB6C19D29 (1)
Weight, g/mol:	378.165151
ΔH_f, kcal/mol:	50.16
Dipole, Da:	5.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752449
Charge, e:	1

Chem-info

IUPAC name:

1-[2-(3-fluorophenoxy)ethyl]-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]urea

Drug info:

PubChemData

Smile

C1CCC[NH+](CC1)CCCNC(=O)NCC2=C(N=CC=C2)N3C=CC=N3

DOS

IR

Vibrations