Geometry & MOs

Info

ID:	170220
PubChem CID:	75208892
Reduced:	NO5C23H25 (1)
Stoich.:	AB5C23D25 (1)
Weight, g/mol:	491.235497
ΔH_f, kcal/mol:	-141.59
Dipole, Da:	3.26
IP(EA), eV:	-8.46(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(2-methylphenyl)-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1CCC2=CC=CC=C2N1C(=O)COC(=O)C=CC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations