Geometry & MOs

Info

ID:	30428
PubChem CID:	841323
Reduced:	NOC19H33 (1)
Stoich.:	ABC19D33 (1)
Weight, g/mol:	323.036462
ΔH_f, kcal/mol:	-101.38
Dipole, Da:	3.54
IP(EA), eV:	-9.34(2.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-ylmethylidene)-5-thia-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-3-one

Drug info:

PubChemData

Smile

C[C@@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@H]3CC[C@H]4O)C)N

DOS

IR

Vibrations