Geometry & MOs

Info

ID:	166867
PubChem CID:	74746195
Reduced:	FN2O5H20C27 (1)
Stoich.:	AB2C5D20E27 (1)
Weight, g/mol:	463.210721
ΔH_f, kcal/mol:	-59.54
Dipole, Da:	14.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.339488
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[4-(3-morpholin-4-ylpropyliminomethyl)-1,3-dioxo-4H-isoquinolin-2-yl]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=CC2=NC3=CC=CC=C3C(=C2)C(=O)[O-])OCC(=O)NC4=CC=CC=C4F

DOS

IR

Vibrations