Geometry & MOs

Info

ID:	173574
PubChem CID:	75654957
Reduced:	ON2C14H14 (1)
Stoich.:	AB2C14D14 (1)
Weight, g/mol:	447.266797
ΔH_f, kcal/mol:	41.34
Dipole, Da:	8.89
IP(EA), eV:	-8.48(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCN=C=C1C=C2C=CC=CC2=NC1=O

DOS

IR

Vibrations