Geometry & MOs

Info

ID:	136036
PubChem CID:	51969196
Reduced:	SN2O3C23H33 (1)
Stoich.:	AB2C3D23E33 (1)
Weight, g/mol:	318.157957
ΔH_f, kcal/mol:	-64.56
Dipole, Da:	1.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754866
Charge, e:	0

Chem-info

IUPAC name:

methyl (6S)-3-(2-methoxyethyl)-4-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

C1C[C@@H](C2=CC=CC=C2C1)OC[C@H](C[NH2+]C[C@@H](C3=CC=CS3)N4CCOCC4)O

DOS

IR

Vibrations