Geometry & MOs

Info

ID:	192498
PubChem CID:	78276391
Reduced:	NSO7C22H25 (1)
Stoich.:	ABC7D22E25 (1)
Weight, g/mol:	429.219846
ΔH_f, kcal/mol:	-223.0
Dipole, Da:	5.5
IP(EA), eV:	-9.6(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(O1)COC(=O)C=CC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

DOS

IR

Vibrations