Geometry & MOs

Info

ID:	37927
PubChem CID:	8025580
Reduced:	NC19H22 (1)
Stoich.:	AB19C22 (1)
Weight, g/mol:	416.104208
ΔH_f, kcal/mol:	53.71
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.975939
Charge, e:	0

Chem-info

IUPAC name:

(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,3,4-trimethoxybenzoate

Drug info:

PubChemData

Smile

C[C@H]1CCC[NH+](C1)C2C3=CC=CC=C3C4=CC=CC=C24

DOS

IR

Vibrations