Geometry & MOs

Info

ID:	160051
PubChem CID:	57304508
Reduced:	Cl2N2F3O3H9C13 (1)
Stoich.:	A2B2C3D3E9F13 (1)
Weight, g/mol:	411.036431
ΔH_f, kcal/mol:	-225.9
Dipole, Da:	2.43
IP(EA), eV:	-9.39(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2,2-dichloro-3-[3-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1OCCl)OCCl)C2=NC=C(NC2=O)C(F)(F)F

DOS

IR

Vibrations