Geometry & MOs

Info

ID:	66173
PubChem CID:	46500376
Reduced:	BrSN3O3H14C19 (1)
Stoich.:	ABC3D3E14F19 (1)
Weight, g/mol:	412.197377
ΔH_f, kcal/mol:	-27.05
Dipole, Da:	2.95
IP(EA), eV:	-8.89(-2.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-hydroxy-7-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2C(=O)/C(=C/3\C4=C(C=CC(=C4)Br)NC3=O)/NC2=S

DOS

IR

Vibrations