Geometry & MOs

Info

ID:	128071
PubChem CID:	51030038
Reduced:	N3O3C24H31 (1)
Stoich.:	A3B3C24D31 (1)
Weight, g/mol:	392.150935
ΔH_f, kcal/mol:	-79.53
Dipole, Da:	10.69
IP(EA), eV:	-8.96(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[2-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxymethyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C1CCC(CC1)C2=CC=C(C=C2)OC[C@@H]3CN4C(=CC(=O)N=C4O3)CN5CCCC5

DOS

IR

Vibrations