Geometry & MOs

Info

ID:	66136
PubChem CID:	46499931
Reduced:	N2O2F3C16H17 (1)
Stoich.:	A2B2C3D16E17 (1)
Weight, g/mol:	404.03472
ΔH_f, kcal/mol:	-202.79
Dipole, Da:	5.26
IP(EA), eV:	-9.66(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCC2=NN(C(C2C1)(C(F)(F)F)O)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations