Geometry & MOs

Info

ID:

132955

PubChem CID:

51453257

Reduced:

SO3N5C23H35 (1)

Stoich.:

AB3C5D23E35 (1)

Weight, g/mol:

503.293011

ΔHf, kcal/mol:

-93.63

Dipole, Da:

1.87

IP(EA), eV:

 -8.96(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(2-methoxy-5-methylcyclohexyl)-1-[(2S)-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

CC1CCC(C(C1)N2C(=O)C3CCCCC3N4C2=NN=C4S[C@H](C)C(=O)NC5CC5)OC

DOS

IR

Vibrations