Geometry & MOs

Info

ID:	46057
PubChem CID:	10520917
Reduced:	O2S3N5H7C11 (1)
Stoich.:	A2B3C5D7E11 (1)
Weight, g/mol:	337.167794
ΔH_f, kcal/mol:	85.09
Dipole, Da:	5.26
IP(EA), eV:	-9.55(-2.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5aS,6S,11bS)-6-methyl-2,3,4,5a,6,11b-hexahydro-[1,4]dioxepino[2,3-c]quinolin-7-yl]-(4-methylphenyl)methanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=C(N3C(=N2)SC(=N3)S(=O)(=O)N)SC#N

DOS

IR

Vibrations