Geometry & MOs

Info

ID:	123511
PubChem CID:	50852036
Reduced:	Cl2N4O4H42C43 (1)
Stoich.:	A2B4C4D42E43 (1)
Weight, g/mol:	373.101561
ΔH_f, kcal/mol:	-82.8
Dipole, Da:	2.82
IP(EA), eV:	-8.82(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxamide

Drug info:

PubChemData

Smile

C1CCC2=C(CC1)C=C(C=C2)C(=O)C3=C(C=CC(=C3)Cl)N4CC(=O)N(C4)CN5CC(=O)N(C5)C6=C(C=C(C=C6)Cl)C(=O)C7=CC=CC8=C7CCCCC8

DOS

IR

Vibrations