Geometry & MOs

Info

ID:	35846
PubChem CID:	7980398
Reduced:	ClNO5C21H24 (1)
Stoich.:	ABC5D21E24 (1)
Weight, g/mol:	397.069255
ΔH_f, kcal/mol:	-176.58
Dipole, Da:	3.92
IP(EA), eV:	-8.82(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 2-[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetate

Drug info:

PubChemData

Smile

CCCCOC1=C(C=C(C=C1Cl)C(=O)NCC(=O)OCC2=CC=CC=C2)OC

DOS

IR

Vibrations