Geometry & MOs

Info

ID:

325530

PubChem CID:

126683790

Reduced:

ON2C16H23 (2)

Stoich.:

AB2C16D23 (2)

Weight, g/mol:

503.239336

ΔHf, kcal/mol:

-46.93

Dipole, Da:

2.42

IP(EA), eV:

 -8.7(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-but-1-en-2-yl-4-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-6-[4-(4-methoxy-2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

Drug info:

PubChemData

Smile

C1CCC2C[C@@H](C1)CC(C2)N3[C@@H]4CCC[C@H]3CC(C4)N5C6=CC=CC=C6N=C5C7CCN(C7)CCC(=O)O

DOS

IR

Vibrations