Geometry & MOs

Info

ID:	125598
PubChem CID:	50929449
Reduced:	BrNO3C18H18 (1)
Stoich.:	ABC3D18E18 (1)
Weight, g/mol:	381.082407
ΔH_f, kcal/mol:	-88.96
Dipole, Da:	3.14
IP(EA), eV:	-9.29(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 1,3-benzodioxole-5-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC=C(C=C2)Br

DOS

IR

Vibrations