Geometry & MOs

Info

ID:	133536
PubChem CID:	51543421
Reduced:	SO3N4C19H22 (1)
Stoich.:	AB3C4D19E22 (1)
Weight, g/mol:	468.25704
ΔH_f, kcal/mol:	-8.48
Dipole, Da:	5.78
IP(EA), eV:	-8.85(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(2R)-3-(4-fluorocyclohexyl)oxy-2-hydroxypropyl]sulfanyl-4-(3-methylbutyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)N2C(=NN=N2)SC[C@H](COCC3=CC=CC=C3)O

DOS

IR

Vibrations