Geometry & MOs

Info

ID:	238604
PubChem CID:	92763370
Reduced:	N2O3C26H34 (1)
Stoich.:	A2B3C26D34 (1)
Weight, g/mol:	418.148177
ΔH_f, kcal/mol:	-92.19
Dipole, Da:	2.79
IP(EA), eV:	-8.67(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-[[(5S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]oxy]ethyl]piperazin-1-yl]ethanol

Drug info:

PubChemData

Smile

CCOC(=O)C1(CCN(CC1)C[C@@H](C2=CC=CC=C2)N3CCOCC3)C4=CC=CC=C4

DOS

IR

Vibrations