Geometry & MOs

Info

ID:	229891
PubChem CID:	87569454
Reduced:	O4C19H36 (1)
Stoich.:	A4B19C36 (1)
Weight, g/mol:	343.083602
ΔH_f, kcal/mol:	-252.39
Dipole, Da:	6.64
IP(EA), eV:	-10.67(0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(2-chloropyrimidin-4-yl)-5-cyanophenyl]piperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

CCC(CC)CC(C)(CCCCCCCC(C)C(=O)O)C(=O)O

DOS

IR

Vibrations