Geometry & MOs

Info

ID:	193904
PubChem CID:	78453809
Reduced:	SN2O3H9C11 (1)
Stoich.:	AB2C3D9E11 (1)
Weight, g/mol:	446.13521
ΔH_f, kcal/mol:	-0.2
Dipole, Da:	4.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.932195
Charge, e:	-1

Chem-info

IUPAC name:

2,3-dimethoxy-6-[2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]benzoate

Drug info:

PubChemData

Smile

C1=CC2C(=NC(=NC2=O)CSCC(=O)[O-])C=C1

DOS

IR

Vibrations