Geometry & MOs

Info

ID:	445188
PubChem CID:	135264797
Reduced:	O2N5C19H19 (1)
Stoich.:	A2B5C19D19 (1)
Weight, g/mol:	218.99249
ΔH_f, kcal/mol:	24.33
Dipole, Da:	4.06
IP(EA), eV:	-8.41(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8,11lambda4-dithia-3,6,14-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10,11,13-heptaene

Drug info:

PubChemData

Smile

CCC1=C(N=C2C(=CNN2C1=O)C#N)C3=CC(=CC=C3)N4CCCC4O

DOS

IR

Vibrations