Geometry & MOs

Info

ID:	50042
PubChem CID:	11538987
Reduced:	ClFN2O5H16C20 (1)
Stoich.:	ABC2D5E16F20 (1)
Weight, g/mol:	419.154465
ΔH_f, kcal/mol:	-212.11
Dipole, Da:	4.95
IP(EA), eV:	-9.5(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,5S)-5-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)Cl)F)CC2=CN3C(=C(C=C(C3=O)C(=O)O)CNC(=O)CO)C=C2

DOS

IR

Vibrations