Geometry & MOs

Info

ID:	210745
PubChem CID:	80851591
Reduced:	SN6C12H16 (1)
Stoich.:	AB6C12D16 (1)
Weight, g/mol:	288.05857
ΔH_f, kcal/mol:	74.89
Dipole, Da:	3.87
IP(EA), eV:	-8.27(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(2-amino-5-bromopyrimidin-4-yl)amino]methyl]pentan-1-ol

Drug info:

PubChemData

Smile

CNC1=NC(=NC(=N1)N2CCCC2)NC3=CSC=C3

DOS

IR

Vibrations