Geometry & MOs

Info

ID:	192471
PubChem CID:	78272943
Reduced:	FO2S2N4C20H20 (1)
Stoich.:	AB2C2D4E20F20 (1)
Weight, g/mol:	511.156577
ΔH_f, kcal/mol:	0.65
Dipole, Da:	6.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.993113
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(7-benzylidene-3-phenyl-3,4,5,6-tetrahydro-1H-indazol-2-yl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

Drug info:

PubChemData

Smile

COC(=O)C1CC2=CC=CC=C2C[NH+]1CN3C(=S)SC(=N3)NC4=CC=CC=C4F

DOS

IR

Vibrations