Geometry & MOs

Info

ID:	42361
PubChem CID:	8149474
Reduced:	N3O4C18H26 (1)
Stoich.:	A3B4C18D26 (1)
Weight, g/mol:	347.184506
ΔH_f, kcal/mol:	-148.95
Dipole, Da:	11.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766374
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1C(=C(NC(=O)N1)C[NH2+]CC2=CC(=CC=C2)OC)C(=O)OCC

DOS

IR

Vibrations