Geometry & MOs

Info

ID:

379616

PubChem CID:

134451090

Reduced:

NH41C62 (1)

Stoich.:

AB41C62 (1)

Weight, g/mol:

500.113044

ΔHf, kcal/mol:

251.94

Dipole, Da:

2.09

IP(EA), eV:

 -8.65(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-7-(4-chlorophenyl)-3-[[4-hydroxy-1-(1-methylpyrazole-4-carbonyl)piperidin-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=CC(=NC5=CC=CC=C54)C6=C7C(=CC=C6)C8(C9=CC=CC=C9C1=CC=CC=C18)C1=CC=CC=C1C71C2=CC=CC=C2C2=CC=CC=C12)C

DOS

IR

Vibrations