Geometry & MOs

Info

ID:

133903

PubChem CID:

51611163

Reduced:

ON2C19H27 (1)

Stoich.:

AB2C19D27 (1)

Weight, g/mol:

509.263603

ΔHf, kcal/mol:

-4.81

Dipole, Da:

2.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.463873

Charge, e:

 0

Chem-info

IUPAC name:

N-(2,5-difluorocyclohexyl)-2-[[4-(2,5-dimethylcyclohexyl)-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CCN1CCC[C@@H]1C[NH2+]CC2=CC3=C(C=C2)C=C(C=C3)OC

DOS

IR

Vibrations