Geometry & MOs

Info

ID:	381849
PubChem CID:	134972697
Reduced:	NO7C21H21 (1)
Stoich.:	AB7C21D21 (1)
Weight, g/mol:	403.141973
ΔH_f, kcal/mol:	-165.32
Dipole, Da:	2.29
IP(EA), eV:	-9.44(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(7S,11R)-3,3-dimethyl-1,5,9-trioxo-7-phenyl-2,4-dioxaspiro[5.5]undecan-11-yl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)[C@@H]1OC(=O)[C@](O1)(CC2=CC3=C(C=C2[N+](=O)[O-])OCO3)C4=CC=CC=C4

DOS

IR

Vibrations