Geometry & MOs

Info

ID:	67461
PubChem CID:	46506520
Reduced:	OS2N4H8C11 (1)
Stoich.:	AB2C4D8E11 (1)
Weight, g/mol:	495.266797
ΔH_f, kcal/mol:	58.31
Dipole, Da:	3.33
IP(EA), eV:	-9.1(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(1-adamantyl)ethyl]-4-[8-(2-methylpropyl)-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl]butanamide

Drug info:

PubChemData

Smile

C1=CSC(=C1)CN2C(=O)C3=NC=CN=C3NC2=S

DOS

IR

Vibrations