Geometry & MOs

Info

ID:	140659
PubChem CID:	52738507
Reduced:	F2O3N4C21H31 (1)
Stoich.:	A2B3C4D21E31 (1)
Weight, g/mol:	462.253886
ΔH_f, kcal/mol:	-222.26
Dipole, Da:	3.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758264
Charge, e:	1

Chem-info

IUPAC name:

1-cyclohexyl-3-[1-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]piperidin-1-ium-4-yl]urea

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)NC2CC[NH+](CC2)CC(=O)NC3=CC=C(C=C3)OC(F)F

DOS

IR

Vibrations