Geometry & MOs

Info

ID:

133411

PubChem CID:

51523108

Reduced:

N2O2C10H11 (1)

Stoich.:

A2B2C10D11 (1)

Weight, g/mol:

476.25696

ΔHf, kcal/mol:

-35.71

Dipole, Da:

7.75

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.087794

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-N'-[2-[[4-(2-methylpropyl)-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetyl]cyclohexane-1-carbohydrazide

Drug info:

PubChemData

Smile

CNC1=C(C(=O)OC2=CC=CC=C21)[NH3+]

DOS

IR

Vibrations