Geometry & MOs

Info

ID:	406943
PubChem CID:	135078960
Reduced:	BrNO2H16C17 (1)
Stoich.:	ABC2D16E17 (1)
Weight, g/mol:	413.162708
ΔH_f, kcal/mol:	-44.03
Dipole, Da:	5.46
IP(EA), eV:	-8.74(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[2-(1,3-benzodioxol-5-yl)-6-(2-phenylethynyl)phenyl]carbamate

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2Br

DOS

IR

Vibrations