Geometry & MOs

Info

ID:	388466
PubChem CID:	134989238
Reduced:	O2N9H41C44 (1)
Stoich.:	A2B9C41D44 (1)
Weight, g/mol:	337.94629
ΔH_f, kcal/mol:	351.78
Dipole, Da:	11.63
IP(EA), eV:	-8.76(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

selenopyrano[2,3-b][1]benzothiol-1-ium;tetrafluoroborate

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C=C1)C3=NC4=C5C=CC(=CC5=C(N4)N=C6C7=C(C=CC(=C7)C(C)(C)C)C(=N6)N=C8C9=C(C=CC(=C9)[N+](=O)[O-])C(=N8)N=C2N3)C(C)(C)C

DOS

IR

Vibrations