Geometry & MOs

Info

ID:	127638
PubChem CID:	51009522
Reduced:	NO5C16H17 (1)
Stoich.:	AB5C16D17 (1)
Weight, g/mol:	455.166748
ΔH_f, kcal/mol:	-176.91
Dipole, Da:	4.27
IP(EA), eV:	-8.46(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,5R,6S)-2-benzyl-8-(4-methylphenyl)sulfonyl-6-phenyl-2,8-diazabicyclo[3.2.1]oct-3-ene-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@H]([C@H]4O)O

DOS

IR

Vibrations