Geometry & MOs

Info

ID:

84956

PubChem CID:

49870911

Reduced:

FO4N7H30C31 (1)

Stoich.:

AB4C7D30E31 (1)

Weight, g/mol:

569.35772

ΔHf, kcal/mol:

-51.53

Dipole, Da:

8.18

IP(EA), eV:

 -9.53(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-3-carboxamide

Drug info:

PubChemData

Smile

CCCC1=CC(=NN1CC2=C(C=C(C=C2)C3=CC=CC=C3C4=NNN=N4)F)C(=O)NC(CC5=CC=CC=C5)C(C(=O)O)O

DOS

IR

Vibrations