Geometry & MOs

Info

ID:

297860

PubChem CID:

117634250

Reduced:

SN3H35C53 (1)

Stoich.:

AB3C35D53 (1)

Weight, g/mol:

537.296457

ΔHf, kcal/mol:

230.79

Dipole, Da:

2.4

IP(EA), eV:

 -7.62(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[4-[[1-(6-tert-butylpyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CN1C2=C(C=CC(=C2)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=C1C6=C7C8=C(C=CC=C85)C=C9C7=C(C=C6)SC1=C9C=CC(=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations