Geometry & MOs

Info

ID:	37145
PubChem CID:	8017460
Reduced:	BrClNO4H13C15 (1)
Stoich.:	ABCD4E13F15 (1)
Weight, g/mol:	346.152872
ΔH_f, kcal/mol:	-105.71
Dipole, Da:	1.69
IP(EA), eV:	-8.61(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (4S)-4-(4-methoxycarbonylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1COC(=O)C2=CN=C(C=C2)Cl)OC)Br

DOS

IR

Vibrations