Geometry & MOs

Info

ID:	394943
PubChem CID:	135024198
Reduced:	ON2H17C19 (1)
Stoich.:	AB2C17D19 (1)
Weight, g/mol:	196.073559
ΔH_f, kcal/mol:	61.68
Dipole, Da:	5.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.039259
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-(hydroxymethyl)-1,5-dioxaspiro[5.5]undeca-7,10-dien-9-one

Drug info:

PubChemData

Smile

CC1=CC(=[N+](C=C1)NC(=O)C2=CC=CC=C2)C3=CC=CC=C3

DOS

IR

Vibrations