Geometry & MOs

Info

ID:

59599

PubChem CID:

24877816

Reduced:

O5N9C23H35 (2)

Stoich.:

A5B9C23D35 (2)

Weight, g/mol:

370.159375

ΔHf, kcal/mol:

-335.71

Dipole, Da:

4.55

IP(EA), eV:

 -8.63(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[2-(6-fluoropyridin-3-yl)phenyl]ethyl]-N-pyridin-3-ylpyridin-3-amine

Drug info:

PubChemData

Smile

COC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)N4CC[C@H](C4)NC(=O)N[C@@H]5CCNC5)NC6CCC(CC6)NC7=C8C(=NC(=N7)N9CC[C@H](C9)NC(=O)N[C@@H]1CCNC1)N(C=N8)[C@H]1[C@@H]([C@@H]([C@H](O1)COC)O)O)O)O

DOS

IR

Vibrations