Geometry & MOs

Info

ID:	6802
PubChem CID:	70057
Reduced:	NSH11C19 (1)
Stoich.:	ABC11D19 (1)
Weight, g/mol:	285.061221
ΔH_f, kcal/mol:	114.46
Dipole, Da:	1.92
IP(EA), eV:	-8.57(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

20-thia-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2(11),3,5,7,9,12,14,16,18-decaene

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC3=C2C4=CSC5=CC=CC=C5C4=N3

DOS

IR

Vibrations