Geometry & MOs

Info

ID:

315041

PubChem CID:

126624260

Reduced:

O4N7C32H37 (1)

Stoich.:

A4B7C32D37 (1)

Weight, g/mol:

463.233188

ΔHf, kcal/mol:

-35.29

Dipole, Da:

2.63

IP(EA), eV:

 -8.57(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[3-[[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-methylbenzamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC2=C3C(=NN(C3=NC=C2)CC4=CC=C(C=C4)OC)N[C@@H]5CCN(C5)C(=O)/C=C/CN(C)C)C(=O)N

DOS

IR

Vibrations