Geometry & MOs

Info

ID:	61418
PubChem CID:	26709114
Reduced:	BrFON3C18H20 (1)
Stoich.:	ABCD3E18F20 (1)
Weight, g/mol:	397.157246
ΔH_f, kcal/mol:	-6.7
Dipole, Da:	2.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752373
Charge, e:	0

Chem-info

IUPAC name:

N-[4-(4-methylpiperazin-1-yl)phenyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)Br)F

DOS

IR

Vibrations