Geometry & MOs

Info

ID:	62352
PubChem CID:	26719529
Reduced:	F3O3N6H17C18 (1)
Stoich.:	A3B3C6D17E18 (1)
Weight, g/mol:	381.99868
ΔH_f, kcal/mol:	-120.75
Dipole, Da:	7.39
IP(EA), eV:	-9.58(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(5-bromothiophen-2-yl)-N-(4-methyl-3-nitrophenyl)butanamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)CCC2=C(N3C(=NC(=N3)C(F)(F)F)N=C2C)C)[N+](=O)[O-]

DOS

IR

Vibrations