Geometry & MOs

Info

ID:	435185
PubChem CID:	135183574
Reduced:	ClO2N6H39C40 (1)
Stoich.:	AB2C6D39E40 (1)
Weight, g/mol:	224.116092
ΔH_f, kcal/mol:	82.5
Dipole, Da:	2.97
IP(EA), eV:	-8.63(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-prop-2-enoyl-1-prop-1-en-2-ylpiperazine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1C2=CC3=NC(=CN=C3C=C2)C4=CCNCC4)COC5=C(C=C(C(=C5)OCC6=CC(=CN=C6)C#N)CN7CCCCC7)Cl

DOS

IR

Vibrations