Geometry & MOs

Info

ID:	194109
PubChem CID:	78484065
Reduced:	FOSN3C24H31 (1)
Stoich.:	ABCD3E24F31 (1)
Weight, g/mol:	365.195071
ΔH_f, kcal/mol:	-19.12
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753850
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-(diethylcarbamoyl)piperidin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate

Drug info:

PubChemData

Smile

CC1CCCC([NH+]1CCCNC(=O)C2=CC3=C(N2CC4=CC=C(C=C4)F)C=CS3)C

DOS

IR

Vibrations