Geometry & MOs

Info

ID:

133899

PubChem CID:

51610637

Reduced:

N4O5H23C24 (1)

Stoich.:

A4B5C23D24 (1)

Weight, g/mol:

476.245727

ΔHf, kcal/mol:

-96.61

Dipole, Da:

10.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.016889

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(2,4-dihydroxycyclohexyl)-2-oxoethyl]sulfanyl-4-(2-methylcyclohexyl)-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)NC2=CC=C(C=C2)OCC3=CC(=O)[N+]4=CC=CC=C4N3)OC

DOS

IR

Vibrations