Geometry & MOs

Info

ID:	48416
PubChem CID:	10545522
Reduced:	BrN3C17H20 (1)
Stoich.:	AB3C17D20 (1)
Weight, g/mol:	353.119855
ΔH_f, kcal/mol:	37.47
Dipole, Da:	4.34
IP(EA), eV:	-8.56(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-methoxycarbonyl-1H-pyrrole-2-carbonyl)amino]butylazanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)NC(=NC2=C(C=CC(=C2)CC)Br)N

DOS

IR

Vibrations