Geometry & MOs

Info

ID:	68937
PubChem CID:	46513046
Reduced:	FO2N5C21H22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	450.226705
ΔH_f, kcal/mol:	-41.69
Dipole, Da:	3.08
IP(EA), eV:	-8.99(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[1-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

CN1C=CN=C1C(C2=CC(=CC=C2)F)NC(=O)C3=CN=C(C=C3)N4CCOCC4

DOS

IR

Vibrations