Geometry & MOs

Info

ID:	134028
PubChem CID:	51626974
Reduced:	ClO2F3N4C22H31 (1)
Stoich.:	AB2C3D4E22F31 (1)
Weight, g/mol:	472.00583
ΔH_f, kcal/mol:	-242.94
Dipole, Da:	9.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763904
Charge, e:	1

Chem-info

IUPAC name:

N-(2,6-dibromo-4-methylphenyl)-2-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NC1CCCCC1)N2CC[NH+](CC2)CC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F

DOS

IR

Vibrations