Geometry & MOs

Info

ID:	232979
PubChem CID:	87577856
Reduced:	F3N3O3C17H18 (1)
Stoich.:	A3B3C3D17E18 (1)
Weight, g/mol:	342.109483
ΔH_f, kcal/mol:	-198.77
Dipole, Da:	5.49
IP(EA), eV:	-9.81(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CCOC1=NOC(=N1)C2CC(CN(C2)C=O)C3=CC=C(C=C3)C(F)(F)F

DOS

IR

Vibrations