Geometry & MOs

Info

ID:	41991
PubChem CID:	8148068
Reduced:	N3O3C19H28 (1)
Stoich.:	A3B3C19D28 (1)
Weight, g/mol:	345.205242
ΔH_f, kcal/mol:	-114.63
Dipole, Da:	6.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780476
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1C(=C(NC(=O)N1)C[NH+](C)CC2=CC=C(C=C2)C)C(=O)OCC

DOS

IR

Vibrations