Geometry & MOs

Info

ID:	64472
PubChem CID:	29201085
Reduced:	O3N5C21H24 (1)
Stoich.:	A3B5C21D24 (1)
Weight, g/mol:	462.162471
ΔH_f, kcal/mol:	39.0
Dipole, Da:	3.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.023898
Charge, e:	0

Chem-info

IUPAC name:

(2-fluorophenyl)methyl 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3[N+](=O)[O-])N=C1C[NH+]4CCCCC4

DOS

IR

Vibrations