Geometry & MOs

Info

ID:

127245

PubChem CID:

50996153

Reduced:

SN4O6C42H42 (1)

Stoich.:

AB4C6D42E42 (1)

Weight, g/mol:

526.222763

ΔHf, kcal/mol:

-140.62

Dipole, Da:

1.58

IP(EA), eV:

 -9.2(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[2-(cyclopropylmethoxy)-4-fluoro-5-methoxyphenyl]-N-[(3R,4R)-4-hydroxy-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]-2-methyl-1H-pyrrolo[3,2-b]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CN1CCC[C@@H](C(=O)N2C[C@H](C[C@H]2COC3=CC=CC(=C3)C1=O)NC(=O)CC4=CC5=CC=CC=C5C=C4)NS(=O)(=O)C6=CC=C(C=C6)C7=CC=CC=C7

DOS

IR

Vibrations