Geometry & MOs

Info

ID:	214330
PubChem CID:	84975168
Reduced:	SN3O3C23H32 (1)
Stoich.:	AB3C3D23E32 (1)
Weight, g/mol:	386.13972
ΔH_f, kcal/mol:	-71.7
Dipole, Da:	8.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753644
Charge, e:	0

Chem-info

IUPAC name:

3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1CCCC[NH+]1CCCNC(=O)C2=CC=C(C=C2)S(=O)(=O)NC3=CC=CC=C3C

DOS

IR

Vibrations