Geometry & MOs

Info

ID:	28830
PubChem CID:	829922
Reduced:	N2F3O3C16H17 (1)
Stoich.:	A2B3C3D16E17 (1)
Weight, g/mol:	342.119127
ΔH_f, kcal/mol:	-240.3
Dipole, Da:	4.7
IP(EA), eV:	-9.15(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)N2[C@]([C@H]3CCCCC3=N2)(C(F)(F)F)O

DOS

IR

Vibrations