Geometry & MOs

Info

ID:	28828
PubChem CID:	829911
Reduced:	SN4H14C15 (1)
Stoich.:	AB4C14D15 (1)
Weight, g/mol:	342.119127
ΔH_f, kcal/mol:	107.72
Dipole, Da:	3.62
IP(EA), eV:	-8.66(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-methoxyphenyl)methanone

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC2=CC=CC=C2)C3=CC=CC=N3

DOS

IR

Vibrations