Geometry & MOs

Info

ID:	45848
PubChem CID:	10518192
Reduced:	NOC9H11 (2)
Stoich.:	ABC9D11 (2)
Weight, g/mol:	298.204513
ΔH_f, kcal/mol:	-68.15
Dipole, Da:	4.88
IP(EA), eV:	-8.65(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3S,4R,5R,6S)-4-butyl-2-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-6-carbonitrile

Drug info:

PubChemData

Smile

CCC(=O)CCCN1CCCC2=C(C1=O)NC3=CC=CC=C23

DOS

IR

Vibrations