Geometry & MOs

Info

ID:	297772
PubChem CID:	117630250
Reduced:	O2F3N6C22H23 (1)
Stoich.:	A2B3C6D22E23 (1)
Weight, g/mol:	473.147488
ΔH_f, kcal/mol:	-132.45
Dipole, Da:	1.84
IP(EA), eV:	-9.19(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(5-fluoropyrimidin-2-yl)-4-methylpyridin-2-yl]-[(1S,4R,6R)-6-[5-(trifluoromethyl)pyridin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-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

C[C@H]1C(CCCN1C(=O)C2=C(C=CC(=C2)OC)N3N=CC=N3)NC4=NC=C(C=C4)C(F)(F)F

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

C[C@H]1C(CCCN1C(=O)C2=C(C=CC(=C2)OC)N3N=CC=N3)NC4=NC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):