Geometry & MOs

Info

ID:	133345
PubChem CID:	51511725
Reduced:	ON4C20H21 (1)
Stoich.:	AB4C20D21 (1)
Weight, g/mol:	527.329397
ΔH_f, kcal/mol:	71.55
Dipole, Da:	8.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.983450
Charge, e:	0

Chem-info

IUPAC name:

4-cyclohexyl-1-[2-[4-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

C[C@]1(CC2=CC=CC=C2C3=C1C(=NC4=NN=CN34)[O-])C5CCCCC5

DOS

IR

Vibrations