Geometry & MOs

Info

ID:

132954

PubChem CID:

51452807

Reduced:

N3O3C30H49 (1)

Stoich.:

A3B3C30D49 (1)

Weight, g/mol:

461.246061

ΔHf, kcal/mol:

-176.64

Dipole, Da:

1.36

IP(EA), eV:

 -8.48(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-N-cyclopropyl-2-[[4-(2-methoxy-5-methylcyclohexyl)-5-oxo-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@@H]1CCCCN1CCCNC2CC3C(C4C2C(=O)C5CCCCC5C4=O)NC6CCC(CC6O3)C

DOS

IR

Vibrations