Geometry & MOs

Info

ID:	318030
PubChem CID:	126648440
Reduced:	N2O4C21H26 (1)
Stoich.:	A2B4C21D26 (1)
Weight, g/mol:	365.142722
ΔH_f, kcal/mol:	-159.94
Dipole, Da:	4.66
IP(EA), eV:	-9.09(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[5-(3-acetylisoquinolin-1-yl)-2-fluorophenyl]propanoate

Drug info:

PubChemData

Smile

CCCCN1C=C(C=C(C1=O)C(=O)NC)C(=O)OCCC2=CC=CC=C2C

DOS

IR

Vibrations