Geometry & MOs

Info

ID:	178568
PubChem CID:	76350453
Reduced:	O2N7C27H35 (1)
Stoich.:	A2B7C27D35 (1)
Weight, g/mol:	396.213696
ΔH_f, kcal/mol:	5.3
Dipole, Da:	7.52
IP(EA), eV:	-8.6(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(N(C(=C1C#N)NC(=O)CN2CCN(CC2)C(=O)C3C4CCCCC4NN3)C5=CC=CC=C5)C

DOS

IR

Vibrations