Geometry & MOs

Info

ID:	175629
PubChem CID:	75929465
Reduced:	FO2N4C21H32 (1)
Stoich.:	AB2C4D21E32 (1)
Weight, g/mol:	438.241762
ΔH_f, kcal/mol:	-107.51
Dipole, Da:	2.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752271
Charge, e:	1

Chem-info

IUPAC name:

N-[1-[2-(4-ethylpiperazin-4-ium-1-yl)-5-fluorophenyl]ethyl]-2-[4-(tetrazol-1-yl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)F)C(C)NC(=O)C3CC(=O)N(C3)CC

DOS

IR

Vibrations