Geometry & MOs

Info

ID:	123522
PubChem CID:	50852279
Reduced:	O3N5C17H21 (1)
Stoich.:	A3B5C17D21 (1)
Weight, g/mol:	360.129634
ΔH_f, kcal/mol:	-30.08
Dipole, Da:	5.72
IP(EA), eV:	-8.75(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylmethyl)-3-phenylurea

Drug info:

PubChemData

Smile

CC(=O)N1CCN(CC1)CC2=CN(N=N2)CC3=CC4=C(C=C3)OCO4

DOS

IR

Vibrations