Geometry & MOs

Info

ID:

132661

PubChem CID:

51395061

Reduced:

N7H19C25 (1)

Stoich.:

A7B19C25 (1)

Weight, g/mol:

459.266797

ΔHf, kcal/mol:

230.31

Dipole, Da:

8.98

IP(EA), eV:

 -9.27(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[(2R)-butan-2-yl]cyclohexyl]-2-[(5-oxo-4-prop-2-enyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

Drug info:

PubChemData

Smile

C1[C@@H](N2C(=NN=N2)N=C1C3=CC=CC=C3)C4=CN(N=C4C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations