Geometry & MOs

Info

ID:

136411

PubChem CID:

52035560

Reduced:

O4N5C27H43 (1)

Stoich.:

A4B5C27D43 (1)

Weight, g/mol:

499.315855

ΔHf, kcal/mol:

-170.96

Dipole, Da:

9.21

IP(EA), eV:

 -9.55(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[1-(4-methylcyclohexyl)-4-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl]propanamide

Drug info:

PubChemData

Smile

CC1CCC(CC1)C2=NN=C3N2C4CCCCC4N(C3=O)CCC(=O)NC5CC(CCC5OC)OC

DOS

IR

Vibrations