Geometry & MOs

Info

ID:	167658
PubChem CID:	74853534
Reduced:	OSN2H16C21 (1)
Stoich.:	ABC2D16E21 (1)
Weight, g/mol:	467.253255
ΔH_f, kcal/mol:	106.99
Dipole, Da:	2.2
IP(EA), eV:	-8.89(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate

Drug info:

PubChemData

Smile

C=CCOC1=CC=C(C=C1)C=C(C#N)C2=NC(=CS2)C3=CC=CC=C3

DOS

IR

Vibrations