Geometry & MOs

Info

ID:	135539
PubChem CID:	51888888
Reduced:	N3O4C22H28 (1)
Stoich.:	A3B4C22D28 (1)
Weight, g/mol:	397.200156
ΔH_f, kcal/mol:	-112.85
Dipole, Da:	5.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775826
Charge, e:	0

Chem-info

IUPAC name:

ethyl (4R)-4-(5-methylfuran-2-yl)-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC=C(O2)C)C[NH+](C)[C@@H](C)C3=CC=CC=C3

DOS

IR

Vibrations