Geometry & MOs

Info

ID:

297782

PubChem CID:

117630684

Reduced:

OF4N7H21C22 (1)

Stoich.:

AB4C7D21E22 (1)

Weight, g/mol:

505.129251

ΔHf, kcal/mol:

-127.1

Dipole, Da:

4.88

IP(EA), eV:

 -9.09(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,4R,6R)-6-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]-3-fluoro-6-pyrimidin-2-ylbenzaldehyde

Drug info:

PubChemData

Smile

CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3C[C@@H]4CC[C@H]3[C@@H](C4)NC5=C(C=C(C=N5)C(F)(F)F)F

DOS

IR

Vibrations