Geometry & MOs

Info

ID:	84740
PubChem CID:	49869515
Reduced:	FSO3N4C19H27 (1)
Stoich.:	ABC3D4E19F27 (1)
Weight, g/mol:	467.159354
ΔH_f, kcal/mol:	-131.41
Dipole, Da:	12.19
IP(EA), eV:	-9.66(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[3-[1-(1,3-benzoxazol-2-yl)-2-(3-phenoxyphenyl)ethyl]-1,2-dihydrotriazol-5-yl]-N-oxoprop-2-enamide

Drug info:

PubChemData

Smile

CC1=NN=CN1[C@@H]2CCC[C@@H](C2)NS(=O)(=O)C3=CC=C(C=C3)OCCCCF

DOS

IR

Vibrations