Geometry & MOs

Info

ID:	196758
PubChem CID:	78874680
Reduced:	BrN3O3C18H20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	403.05653
ΔH_f, kcal/mol:	-79.61
Dipole, Da:	7.89
IP(EA), eV:	-8.88(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-bromo-4-methylphenyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)NC2CCN(CC2)C(=O)C3=COC=C3)Br

DOS

IR

Vibrations