Geometry & MOs

Info

ID:	286923
PubChem CID:	104223542
Reduced:	O3N4C11H12 (1)
Stoich.:	A3B4C11D12 (1)
Weight, g/mol:	276.158626
ΔH_f, kcal/mol:	-64.87
Dipole, Da:	5.14
IP(EA), eV:	-9.46(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[2-(4-propylpiperazin-1-yl)pyrimidin-5-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1CN(CC(=O)N1)C2=NC=C(C=N2)/C=C/C(=O)O

DOS

IR

Vibrations