Geometry & MOs

Info

ID:	286921
PubChem CID:	104223536
Reduced:	O2N3C15H21 (1)
Stoich.:	A2B3C15D21 (1)
Weight, g/mol:	276.12224
ΔH_f, kcal/mol:	-55.31
Dipole, Da:	9.16
IP(EA), eV:	-8.88(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(C1CCCCC1)C2=NC=C(C=N2)/C=C/C(=O)O

DOS

IR

Vibrations