Geometry & MOs

Info

ID:	56573
PubChem CID:	17436382
Reduced:	SCl2O3N4H18C22 (1)
Stoich.:	AB2C3D4E18F22 (1)
Weight, g/mol:	426.169191
ΔH_f, kcal/mol:	-15.07
Dipole, Da:	5.67
IP(EA), eV:	-9.12(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-3-phenylprop-2-enyl]acetamide

Drug info:

PubChemData

Smile

C1CC(OC1)CN2C(=O)C3=C(C=C(C=C3)Cl)N=C2SCC4=NC(=NO4)C5=CC=CC=C5Cl

DOS

IR

Vibrations