Geometry & MOs

Info

ID:	208988
PubChem CID:	80609380
Reduced:	BrSN2O3C14H17 (1)
Stoich.:	ABC2D3E14F17 (1)
Weight, g/mol:	310.135114
ΔH_f, kcal/mol:	-122.34
Dipole, Da:	3.49
IP(EA), eV:	-8.92(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4,6-dimethyl-2-oxo-1-(thian-2-ylmethyl)pyrimidin-5-yl]propanoic acid

Drug info:

PubChemData

Smile

C1CCSC(C1)CNC(=O)NC2=C(C=C(C=C2)Br)C(=O)O

DOS

IR

Vibrations