Geometry & MOs

Info

ID:	188364
PubChem CID:	77704794
Reduced:	N3O7H23C24 (1)
Stoich.:	A3B7C23D24 (1)
Weight, g/mol:	425.165896
ΔH_f, kcal/mol:	-187.42
Dipole, Da:	3.68
IP(EA), eV:	-9.38(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-nitrophenyl)-3-[4-oxo-6-(1,2,3-trihydroxypropyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-pteridin-2-yl]urea

Drug info:

PubChemData

Smile

CCCC1=C(C(=C2C=NNC2=N1)C3=CC4=CC=CC=C4O3)C(=O)OCC.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations