Geometry & MOs

Info

ID:	311613
PubChem CID:	126595565
Reduced:	BrN2H7F8C12 (1)
Stoich.:	AB2C7D8E12 (1)
Weight, g/mol:	482.353324
ΔH_f, kcal/mol:	-348.2
Dipole, Da:	6.63
IP(EA), eV:	-9.07(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-N-(cyclohexylmethyl)-1-(6-fluoropyridin-3-yl)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-amine

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1F)N=C/C=C\N)Br)C(C(F)(F)F)(C(F)(F)F)F

DOS

IR

Vibrations