Geometry & MOs

Info

ID:	132622
PubChem CID:	51387817
Reduced:	OSF3N4H6C9 (1)
Stoich.:	ABC3D4E6F9 (1)
Weight, g/mol:	505.254518
ΔH_f, kcal/mol:	-49.67
Dipole, Da:	3.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803878
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-methylcyclohexyl)-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylsulfanylcyclohexyl)acetamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C(=NC2=NNC(=N2)C(F)(F)F)[O-]

DOS

IR

Vibrations