Geometry & MOs

Info

ID:	84732
PubChem CID:	49869481
Reduced:	ClNPSO6C22H29 (1)
Stoich.:	ABCDE6F22G29 (1)
Weight, g/mol:	385.179027
ΔH_f, kcal/mol:	-291.81
Dipole, Da:	6.54
IP(EA), eV:	-8.72(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,2,3,4,5,6-hexahydroazepino[4,3-b]indol-8-yl)-4-phenylmethoxypyridin-2-one

Drug info:

PubChemData

Smile

CCCC(CCC1=C(C=C(C=C1)SC2=C(C=CC(=C2)OC3CC3)O)Cl)(COP(=O)(O)O)N

DOS

IR

Vibrations