Geometry & MOs

Info

ID:	16906
PubChem CID:	479239
Reduced:	O3N6C13H18 (1)
Stoich.:	A3B6C13D18 (1)
Weight, g/mol:	306.144038
ΔH_f, kcal/mol:	-4.56
Dipole, Da:	7.23
IP(EA), eV:	-9.29(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[6-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-yl]amino]butan-1-ol

Drug info:

PubChemData

Smile

C1=CN=C(N1)CCC2=C(C(=NC=N2)NCCCCO)[N+](=O)[O-]

DOS

IR

Vibrations