Geometry & MOs

Info

ID:	66135
PubChem CID:	46499929
Reduced:	ClNF3O3H7C16 (1)
Stoich.:	ABC3D3E7F16 (1)
Weight, g/mol:	326.124212
ΔH_f, kcal/mol:	-209.45
Dipole, Da:	4.93
IP(EA), eV:	-9.93(-2.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-phenylmethanone

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)Cl)NC(=O)C(F)(F)F

DOS

IR

Vibrations