Geometry & MOs

Info

ID:	43895
PubChem CID:	10321945
Reduced:	SN2O3C24H26 (1)
Stoich.:	AB2C3D24E26 (1)
Weight, g/mol:	458.99273
ΔH_f, kcal/mol:	-45.96
Dipole, Da:	3.47
IP(EA), eV:	-7.96(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-[(2R)-2-amino-2-carboxyethyl]-5-iodo-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)N2CC3=C(C2=O)C4=CC=CC=C4S3)OCCN5CCCCC5

DOS

IR

Vibrations