Geometry & MOs

Info

ID:

132956

PubChem CID:

51453258

Reduced:

SO3N5C26H41 (1)

Stoich.:

AB3C5D26E41 (1)

Weight, g/mol:

503.293011

ΔHf, kcal/mol:

-127.73

Dipole, Da:

8.85

IP(EA), eV:

 -8.94(-0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(2-methoxy-5-methylcyclohexyl)-1-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)[C@H](C)SC2=NN=C3N2C4CCCCC4C(=O)N3C5CC(CCC5OC)C

DOS

IR

Vibrations