Geometry & MOs

Info

ID:	230591
PubChem CID:	87571441
Reduced:	F3O6N9C50H58 (1)
Stoich.:	A3B6C9D50E58 (1)
Weight, g/mol:	295.106925
ΔH_f, kcal/mol:	-344.47
Dipole, Da:	8.81
IP(EA), eV:	-8.56(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-amino-4-ethoxypteridin-6-yl)benzaldehyde

Drug info:

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)[C@@H]4CC[C@H](N4C5=CC=C(C=C5)C(F)(F)F)C6=CC=C(C=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations