Geometry & MOs

Info

ID:

444847

PubChem CID:

135263746

Reduced:

FNSO2H26C32 (1)

Stoich.:

ABCD2E26F32 (1)

Weight, g/mol:

683.288989

ΔHf, kcal/mol:

2.52

Dipole, Da:

4.57

IP(EA), eV:

 -8.56(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[3-[4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-7-oxothieno[3,2-b]pyran-5-yl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C1CNCC=C1C2=CC=C(C=C2)OC3=C(SC4=C3C=CC(=C4)OCC5=CC=CC=C5)C6=CC=C(C=C6)F

DOS

IR

Vibrations