Geometry & MOs

Info

ID:	61154
PubChem CID:	26706151
Reduced:	FCl2O2N3H16C20 (1)
Stoich.:	AB2C2D3E16F20 (1)
Weight, g/mol:	415.153206
ΔH_f, kcal/mol:	-53.83
Dipole, Da:	9.7
IP(EA), eV:	-9.52(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-oxo-4-propan-2-ylchromen-7-yl) (E)-3-(1-benzyltriazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=NN1C2=CC=CC=C2F)C(=O)N[C@@H](C)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations