Geometry & MOs

Info

ID:	161449
PubChem CID:	57391704
Reduced:	O2N3C16H17 (1)
Stoich.:	A2B3C16D17 (1)
Weight, g/mol:	493.07256
ΔH_f, kcal/mol:	-8.17
Dipole, Da:	6.13
IP(EA), eV:	-9.56(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (1R,2S,3S,5S)-3-(4-methylphenyl)-8-[(Z)-4,4,4-trifluoro-2-iodobut-2-enyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

Drug info:

PubChemData

Smile

CC1(CN(C(=O)[C@@H]1OC2=CC=C(C=C2)C#N)CCC#N)C

DOS

IR

Vibrations