Geometry & MOs

Info

ID:	34674
PubChem CID:	7978809
Reduced:	ClF2N3O3C19H20 (1)
Stoich.:	AB2C3D3E19F20 (1)
Weight, g/mol:	419.124798
ΔH_f, kcal/mol:	-166.8
Dipole, Da:	6.8
IP(EA), eV:	-9.14(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)OCC(=O)NC2=C(C=CC=C2F)F)Cl

DOS

IR

Vibrations