Geometry & MOs

Info

ID:	397642
PubChem CID:	135030508
Reduced:	NOH20C21 (1)
Stoich.:	ABC20D21 (1)
Weight, g/mol:	290.134051
ΔH_f, kcal/mol:	30.05
Dipole, Da:	2.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.475640
Charge, e:	0

Chem-info

IUPAC name:

(1R,5S)-3,3-dimethyl-6-[(1S,5S)-5-methyl-3-thiabicyclo[3.1.0]hexan-1-yl]-2,4-dioxatricyclo[5.4.0.01,5]undeca-6,8-diene

Drug info:

PubChemData

Smile

C1CC[N+](=C(C2=CC=CC=C2)C3=C(C=CC4=CC=CC=C43)O)C1

DOS

IR

Vibrations