Geometry & MOs

Info

ID:	176332
PubChem CID:	76034626
Reduced:	ClON5H13C16 (1)
Stoich.:	ABC5D13E16 (1)
Weight, g/mol:	437.279075
ΔH_f, kcal/mol:	80.96
Dipole, Da:	7.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772403
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropan-1-amine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=O)N=C3[NH+]2C(N=C(N3)N)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations