Geometry & MOs

Info

ID:	135875
PubChem CID:	51952052
Reduced:	OSN5C20H25 (1)
Stoich.:	ABC5D20E25 (1)
Weight, g/mol:	413.152161
ΔH_f, kcal/mol:	40.33
Dipole, Da:	4.23
IP(EA), eV:	-8.65(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN(CC)C(=O)[C@@H](C1=CC=CC=C1)SC2=NN3C(=C(C(=NC3=N2)C)C)C

DOS

IR

Vibrations