Geometry & MOs

Info

ID:	46787
PubChem CID:	10527343
Reduced:	BrSO2N3C20H20 (1)
Stoich.:	ABC2D3E20F20 (1)
Weight, g/mol:	446.202857
ΔH_f, kcal/mol:	1.88
Dipole, Da:	5.76
IP(EA), eV:	-9.17(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-[2-amino-4-(trifluoromethyl)phenyl]-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N\1CCCS/C1=C\C(=C(C#N)C#N)C2=CC=C(C=C2)Br

DOS

IR

Vibrations