Geometry & MOs

Info

ID:

447012

PubChem CID:

135279537

Reduced:

FISO5N6C37H48 (1)

Stoich.:

ABCD5E6F37G48 (1)

Weight, g/mol:

580.212234

ΔHf, kcal/mol:

-144.98

Dipole, Da:

8.28

IP(EA), eV:

 -6.88(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-3-[5-[6-chloro-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxypyridin-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)OC2=C3C(=CN(C3=NC=C2)COCCS(C)(C)C)I)F)C(=O)N4CCN(CC4)CC5=CC=CC=N5

DOS

IR

Vibrations