Geometry & MOs

Info

ID:	41265
PubChem CID:	8145565
Reduced:	FN4O4H18C19 (1)
Stoich.:	AB4C4D18E19 (1)
Weight, g/mol:	328.14613
ΔH_f, kcal/mol:	-51.58
Dipole, Da:	11.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.927382
Charge, e:	1

Chem-info

IUPAC name:

3-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzoxazol-2-one

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-])C4=CC=C(C=C4)F

DOS

IR

Vibrations