Geometry & MOs

Info

ID:	43565
PubChem CID:	10321475
Reduced:	FNSO7H20C21 (1)
Stoich.:	ABCD7E20F21 (1)
Weight, g/mol:	449.105685
ΔH_f, kcal/mol:	-255.02
Dipole, Da:	3.13
IP(EA), eV:	-8.91(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-1H-pyrazol-3-yl]-4-oxobutyl] nitrate

Drug info:

PubChemData

Smile

C/C=C(/C(=C(/C1=C(C=C(C=C1)F)O)\C(C=O)S(=O)(=O)OC2=CC=CC=C2)/C(=O)OC)\N

DOS

IR

Vibrations