Geometry & MOs

Info

ID:	439340
PubChem CID:	135229111
Reduced:	N5O5H39C42 (1)
Stoich.:	A5B5C39D42 (1)
Weight, g/mol:	329.185175
ΔH_f, kcal/mol:	-33.28
Dipole, Da:	6.67
IP(EA), eV:	-8.08(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[[6-(1-aminoethenyl)pyridin-2-yl]methoxy]pyrimidin-4-yl]amino]pentan-1-ol

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)CN3[C@@H](CC4=CC=CC=C43)CN2)OCC5=CC(=CC(=C5)N)COC6=C(C=C7C(=C6)N=C[C@@H]8CC9=CC=CC=C9N8C7=O)OC

DOS

IR

Vibrations