Geometry & MOs

Info

ID:

427747

PubChem CID:

135161929

Reduced:

O4N5C25H31 (1)

Stoich.:

A4B5C25D31 (1)

Weight, g/mol:

606.26244

ΔHf, kcal/mol:

-109.03

Dipole, Da:

10.22

IP(EA), eV:

 -8.77(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-methylpropyl (2S,5S)-5-(cyanomethyl)-5-[3-[3-methyl-4-(2-methylthiomorpholine-4-carbonyl)anilino]-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C1CC[C@@H](CO1)C(CNC\2=CC=NC(=O)/C2=C(/N)\NC3=CC=CC=C3)C#N

DOS

IR

Vibrations