Geometry & MOs

Info

ID:	37419
PubChem CID:	8020879
Reduced:	FNSO6H14C17 (1)
Stoich.:	ABCD6E14F17 (1)
Weight, g/mol:	404.101979
ΔH_f, kcal/mol:	-169.75
Dipole, Da:	4.46
IP(EA), eV:	-9.01(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-O-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OCCSC2=CC=CC=C2F

DOS

IR

Vibrations