Geometry & MOs

Info

ID:	29354
PubChem CID:	833261
Reduced:	SN2O2H10C11 (1)
Stoich.:	AB2C2D10E11 (1)
Weight, g/mol:	325.086269
ΔH_f, kcal/mol:	-38.29
Dipole, Da:	7.28
IP(EA), eV:	-8.58(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-fluorophenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one

Drug info:

PubChemData

Smile

C[C@H](C(=S)N)N1C(=O)C2=CC=CC=C2C1=O

DOS

IR

Vibrations