Geometry & MOs

Info

ID:	376138
PubChem CID:	134222141
Reduced:	BrCl2O2F3H12C18 (1)
Stoich.:	AB2C2D3E12F18 (1)
Weight, g/mol:	580.204588
ΔH_f, kcal/mol:	-211.12
Dipole, Da:	3.98
IP(EA), eV:	-9.75(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(E)-3-[3,4-bis(4-amino-2-oxopyrimidin-1-yl)-5-methylphenyl]-4,4,4-trifluorobut-1-enyl]-2-methylbenzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1Cl)Cl)C(/C=C\C2=CC(=C(C=C2)C(=O)O)Br)C(F)(F)F

DOS

IR

Vibrations