Geometry & MOs

Info

ID:	43868
PubChem CID:	10321904
Reduced:	N2O8C23H26 (1)
Stoich.:	A2B8C23D26 (1)
Weight, g/mol:	458.191383
ΔH_f, kcal/mol:	-279.26
Dipole, Da:	4.41
IP(EA), eV:	-7.9(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[4-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)piperidin-1-yl]benzoyl]amino]pentanedioic acid

Drug info:

PubChemData

Smile

CC(=O)OCC(=O)NC1=C(C=CC(=C1)NC(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)OC

DOS

IR

Vibrations