Geometry & MOs

Info

ID:	61740
PubChem CID:	26712289
Reduced:	BrSN2O5C20H23 (1)
Stoich.:	ABC2D5E20F23 (1)
Weight, g/mol:	417.134301
ΔH_f, kcal/mol:	-158.44
Dipole, Da:	1.4
IP(EA), eV:	-8.45(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)Br)C(=O)NC2=CC3=C(C=C2)OCCCO3

DOS

IR

Vibrations