Geometry & MOs

Info

ID:	169595
PubChem CID:	75123161
Reduced:	N2S2O3C19H24 (1)
Stoich.:	A2B2C3D19E24 (1)
Weight, g/mol:	378.112367
ΔH_f, kcal/mol:	-117.34
Dipole, Da:	4.27
IP(EA), eV:	-8.54(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[2-(4-amino-1,3-dimethyl-2,6-dioxo-5H-pyrimidin-3-ium-5-yl)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1SCC(=O)OC(C)C2NC3C(C(=C(S3)C)C)C(=O)N2

DOS

IR

Vibrations