Geometry & MOs

Info

ID:	439347
PubChem CID:	135229118
Reduced:	O2N5C17H21 (1)
Stoich.:	A2B5C17D21 (1)
Weight, g/mol:	295.225977
ΔH_f, kcal/mol:	26.09
Dipole, Da:	2.78
IP(EA), eV:	-8.82(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[(5-butoxy-2-methylpyrimidin-4-yl)amino]heptan-1-ol

Drug info:

PubChemData

Smile

CCC#C[C@@H](CCO)NC1=NC(=NC=C1OCC2=CN=CC=C2)N

DOS

IR

Vibrations