Geometry & MOs

Info

ID:

174251

PubChem CID:

75744232

Reduced:

SO2N4C19H31 (1)

Stoich.:

AB2C4D19E31 (1)

Weight, g/mol:

501.36789

ΔHf, kcal/mol:

-67.36

Dipole, Da:

6.18

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.766799

Charge, e:

 0

Chem-info

IUPAC name:

2,4-bis(cyclohexylmethyl)-N-(2-methylpropyl)-1,5-dioxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CCC[NH+]1CCN(CC1)CC(=O)NC2=C(C3=C(S2)CC(CC3)C)C(=O)N

DOS

IR

Vibrations