Geometry & MOs

Info

ID:

436486

PubChem CID:

135204116

Reduced:

O7C26H38 (1)

Stoich.:

A7B26C38 (1)

Weight, g/mol:

564.26088

ΔHf, kcal/mol:

-339.02

Dipole, Da:

8.07

IP(EA), eV:

 -9.61(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-tert-butyl-N-[[2-fluoro-4-[3-[[(3R,6S)-1-(2-hydroxyacetyl)-6-methylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C=C1CC([C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)CCCCC(=O)O

DOS

IR

Vibrations