Geometry & MOs

Info

ID:	420622
PubChem CID:	135114387
Reduced:	NF2O3C18H23 (1)
Stoich.:	AB2C3D18E23 (1)
Weight, g/mol:	357.162332
ΔH_f, kcal/mol:	-208.15
Dipole, Da:	4.63
IP(EA), eV:	-9.13(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4R)-7-(4-aminopyrimidin-2-yl)-2-ethyl-N-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

Drug info:

PubChemData

Smile

CO[C@@H]1CCC[C@]12CCCN(C2)C(=O)COC3=C(C=C(C=C3)F)F

DOS

IR

Vibrations