Geometry & MOs

Info

ID:	221312
PubChem CID:	85267596
Reduced:	O5C24H28 (1)
Stoich.:	A5B24C28 (1)
Weight, g/mol:	398.146444
ΔH_f, kcal/mol:	-113.65
Dipole, Da:	4.72
IP(EA), eV:	-9.21(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-[acetyl-[(1,3-dimethyl-2,4-dioxo-4aH-pteridin-1-ium-6-yl)methyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1(CCCC2(C1C(C=C(C2(C=O)O)C=O)OC(=O)C=CC3=CC=CC=C3)C)C

DOS

IR

Vibrations