Geometry & MOs

Info

ID:	180699
PubChem CID:	76670739
Reduced:	O3N4C19H26 (1)
Stoich.:	A3B4C19D26 (1)
Weight, g/mol:	536.223512
ΔH_f, kcal/mol:	-79.32
Dipole, Da:	0.92
IP(EA), eV:	-8.84(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

Drug info:

PubChemData

Smile

CC(=O)C=CC1=CC2=C(NC(=O)CN(C2)CCCN3CCOCC3)N=C1

DOS

IR

Vibrations