Geometry & MOs

Info

ID:	135538
PubChem CID:	51888433
Reduced:	ClFNOC10H12 (1)
Stoich.:	ABCDE10F12 (1)
Weight, g/mol:	398.207981
ΔH_f, kcal/mol:	-47.13
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753644
Charge, e:	1

Chem-info

IUPAC name:

[(4R)-5-ethoxycarbonyl-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[(1S)-1-phenylethyl]azanium

Drug info:

PubChemData

Smile

C1CO[C@@H](C[NH2+]1)C2=CC(=C(C=C2)F)Cl

DOS

IR

Vibrations