Geometry & MOs

Info

ID:	370124
PubChem CID:	127337495
Reduced:	FN3O3C21H30 (1)
Stoich.:	AB3C3D21E30 (1)
Weight, g/mol:	399.207053
ΔH_f, kcal/mol:	-166.31
Dipole, Da:	4.57
IP(EA), eV:	-8.77(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]urea

Drug info:

PubChemData

Smile

C1CC(C2=C(C=CC(=C2)F)OC1)NC(=O)N3CCN(CC3)CC4CCOCC4

DOS

IR

Vibrations