Geometry & MOs

Info

ID:	62915
PubChem CID:	26737605
Reduced:	ClOF3N5C20H20 (1)
Stoich.:	ABC3D5E20F20 (1)
Weight, g/mol:	422.02998
ΔH_f, kcal/mol:	-83.32
Dipole, Da:	19.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.966686
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(2-bromo-4-methylanilino)-3-oxopropyl]-4-oxo-4-thiophen-2-ylbutanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC3=C(C(=NN3C(=C2)C(F)(F)F)C(=O)N4CC[NH+](CC4)C)Cl

DOS

IR

Vibrations