Geometry & MOs

Info

ID:	192509
PubChem CID:	78279257
Reduced:	SO3N5H14C15 (1)
Stoich.:	AB3C5D14E15 (1)
Weight, g/mol:	527.09985
ΔH_f, kcal/mol:	-0.42
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.064756
Charge, e:	0

Chem-info

IUPAC name:

[2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

Drug info:

PubChemData

Smile

CCC1=NN=C(S1)NC(=O)C2=CC3=NC(=O)C(=O)[N+](=C3C=C2)CC

DOS

IR

Vibrations