Geometry & MOs

Info

ID:

313636

PubChem CID:

126616767

Reduced:

Cl3N3O3H32C34 (1)

Stoich.:

A3B3C3D32E34 (1)

Weight, g/mol:

448.237545

ΔHf, kcal/mol:

-34.4

Dipole, Da:

5.14

IP(EA), eV:

 -9.17(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]piperidine-4-carbonitrile

Drug info:

PubChemData

Smile

C1CC1C2=NC3=C(N2C4CCN(CC4)CC5=CC=C(O5)C(=O)O)C=C(C=C3)C(C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl.Cl

DOS

IR

Vibrations