Geometry & MOs

Info

ID:

190524

PubChem CID:

78016023

Reduced:

O25C31H56 (1)

Stoich.:

A25B31C56 (1)

Weight, g/mol:

467.218206

ΔHf, kcal/mol:

-1133.64

Dipole, Da:

6.22

IP(EA), eV:

 -10.12(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1-cyclopropylethyl)pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CCOC1C(OC(C(C1O)OCCO)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC(C(CO)O)C(C(C(C(=O)O)O)O)O)COCCO)CO)CO

DOS

IR

Vibrations