Geometry & MOs

Info

ID:	145036
PubChem CID:	53451637
Reduced:	ClSN2C27H31 (1)
Stoich.:	ABC2D27E31 (1)
Weight, g/mol:	380.123974
ΔH_f, kcal/mol:	69.09
Dipole, Da:	4.93
IP(EA), eV:	-8.5(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-(1-phenylpropan-2-yl)azanium

Drug info:

PubChemData

Smile

C1C[NH+](CC[NH+]1CCCC2=CC=CC=C2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl

DOS

IR

Vibrations