Geometry & MOs

Info

ID:	296104
PubChem CID:	117556724
Reduced:	O2N4C11H16 (1)
Stoich.:	A2B4C11D16 (1)
Weight, g/mol:	247.179696
ΔH_f, kcal/mol:	-38.04
Dipole, Da:	2.13
IP(EA), eV:	-9.06(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[methyl-[6-(pentylamino)pyrimidin-4-yl]amino]propanenitrile

Drug info:

PubChemData

Smile

CN(CCC(=O)O)C1=NC=NC(=C1)NCC=C

DOS

IR

Vibrations