Geometry & MOs

Info

ID:	175963
PubChem CID:	75974126
Reduced:	ClFO2N4C21H28 (1)
Stoich.:	ABC2D4E21F28 (1)
Weight, g/mol:	446.182829
ΔH_f, kcal/mol:	-113.86
Dipole, Da:	4.86
IP(EA), eV:	-9.35(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4aH-pteridin-1-ium-1-yl]-N-[(4-methylphenyl)methyl]acetamide

Drug info:

PubChemData

Smile

CC(C)CCN1C2NN(C(=O)N2C3CCCCC3C1=O)CC4=C(C=CC=C4Cl)F

DOS

IR

Vibrations