Geometry & MOs

Info

ID:	297781
PubChem CID:	117630632
Reduced:	F3O3N4H19C22 (1)
Stoich.:	A3B3C4D19E22 (1)
Weight, g/mol:	475.174371
ΔH_f, kcal/mol:	-172.13
Dipole, Da:	8.57
IP(EA), eV:	-9.55(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,4R,6R)-6-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]amino]-2-azabicyclo[2.2.2]octan-2-yl]-[6-methyl-3-(triazol-2-yl)pyridin-2-yl]methanone

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=NC(=C(C=C1)C(=O)N2C[C@@H]3C[C@H]2[C@@H](C3)OC4=NC=C(C=C4)C(F)(F)F)C5=NC=CO5

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=NC(=C(C=C1)C(=O)N2C[C@@H]3C[C@H]2[C@@H](C3)OC4=NC=C(C=C4)C(F)(F)F)C5=NC=CO5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):