Geometry & MOs

Info

ID:	417450
PubChem CID:	135094589
Reduced:	N2F3O3C17H17 (1)
Stoich.:	A2B3C3D17E17 (1)
Weight, g/mol:	379.192963
ΔH_f, kcal/mol:	-258.7
Dipole, Da:	8.46
IP(EA), eV:	-9.8(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,4R)-N-(4-hydroxycyclohexyl)-7-(2-hydroxyethyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C2C=C(C=CC2=N1)C(F)(F)F)N3CC[C@H]([C@H](C3)C(=O)O)O

DOS

IR

Vibrations