Geometry & MOs

Info

ID:

162238

PubChem CID:

57394024

Reduced:

O2N5C27H31 (1)

Stoich.:

A2B5C27D31 (1)

Weight, g/mol:

558.167202

ΔHf, kcal/mol:

29.9

Dipole, Da:

2.78

IP(EA), eV:

 -8.27(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(5R,5aR,8aR)-6-oxo-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2,6-dimethoxyphenyl] N-[(2R)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

C[C@@H](CN1CCC(CC1)C2=CC=C(C=C2)NC3=NN4C(=CC=C4C5=CC=CC=C5OC)C=N3)O

DOS

IR

Vibrations