Geometry & MOs

Info

ID:	166047
PubChem CID:	74630246
Reduced:	F3O3N4C17H22 (1)
Stoich.:	A3B3C4D17E22 (1)
Weight, g/mol:	468.144296
ΔH_f, kcal/mol:	-148.54
Dipole, Da:	5.07
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755839
Charge, e:	0

Chem-info

IUPAC name:

[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-6-carboxylate

Drug info:

PubChemData

Smile

CC(C(=O)NC1CC1)[NH+]2CCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

DOS

IR

Vibrations