Geometry & MOs

Info

ID:	376171
PubChem CID:	134222176
Reduced:	NOCl3C20H20 (1)
Stoich.:	ABC3D20E20 (1)
Weight, g/mol:	474.070652
ΔH_f, kcal/mol:	-30.33
Dipole, Da:	2.47
IP(EA), eV:	-9.38(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chlorophenyl]-4,4,4-trifluorobut-1-enyl]-2-cyanobenzoic acid

Drug info:

PubChemData

Smile

CCC(=O)NCC1=CC=C(C=C1)/C=C\C(C)C2=CC(=C(C(=C2)Cl)Cl)Cl

DOS

IR

Vibrations