Geometry & MOs

Info

ID:	355249
PubChem CID:	127288181
Reduced:	ClN3O3C18H24 (1)
Stoich.:	AB3C3D18E24 (1)
Weight, g/mol:	367.166269
ΔH_f, kcal/mol:	-105.08
Dipole, Da:	3.31
IP(EA), eV:	-8.72(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea

Drug info:

PubChemData

Smile

C1CC2CN(CCN2C1)C(=O)NCC3=CC4=C(C(=C3)Cl)OCCCO4

DOS

IR

Vibrations