Geometry & MOs

Info

ID:	344389
PubChem CID:	127267565
Reduced:	FSN2O3H15C16 (1)
Stoich.:	ABC2D3E15F16 (1)
Weight, g/mol:	346.190595
ΔH_f, kcal/mol:	-137.78
Dipole, Da:	6.71
IP(EA), eV:	-9.24(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-1,4-diazepan-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC(=C(C=C3)F)N)C(=O)O

DOS

IR

Vibrations