Geometry & MOs

Info

ID:	427479
PubChem CID:	135159272
Reduced:	NS2C9H15 (1)
Stoich.:	AB2C9D15 (1)
Weight, g/mol:	732.284421
ΔH_f, kcal/mol:	12.34
Dipole, Da:	3.22
IP(EA), eV:	-8.37(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(8aS)-3'-(1,2,5,6-tetrahydro-[1]benzothiolo[2,3-b]pyridin-5-yl)spiro[1,2,3,4,5,8,8a,10a-octahydroxanthene-9,9'-xanthene]-3-yl]-3-[(Z)-prop-1-enyl]-6,7-dihydro-1-benzothiophen-2-amine

Drug info:

PubChemData

Smile

CC1=CC=C(N1SCCSC)C

DOS

IR

Vibrations