Geometry & MOs

Info

ID:	32486
PubChem CID:	7838894
Reduced:	ClN2O4C17H21 (1)
Stoich.:	AB2C4D17E21 (1)
Weight, g/mol:	413.119855
ΔH_f, kcal/mol:	-157.46
Dipole, Da:	5.63
IP(EA), eV:	-8.36(-0.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-amino-1-methyl-2,6-dioxo-3-propylpyrimidin-5-yl)-2-oxoethyl] 3-(trifluoromethyl)benzoate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C[C@@H]2C(=O)OC[C@@H]3N2CCCC3)Cl

DOS

IR

Vibrations