Geometry & MOs

Info

ID:	83084
PubChem CID:	49857126
Reduced:	F3O3N5C18H18 (1)
Stoich.:	A3B3C5D18E18 (1)
Weight, g/mol:	294.136828
ΔH_f, kcal/mol:	-161.31
Dipole, Da:	3.38
IP(EA), eV:	-9.29(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[2-(2-pyridin-2-ylethynyl)phenyl]carbamate

Drug info:

PubChemData

Smile

C1[C@@H]2[C@@H](C2NCC3=CC=C(C=C3)OC(F)(F)F)CN1C4=NC=C(C=N4)C(=O)NO

DOS

IR

Vibrations