Geometry & MOs

Info

ID:	444867
PubChem CID:	135263782
Reduced:	ON3H23C31 (1)
Stoich.:	AB3C23D31 (1)
Weight, g/mol:	398.163043
ΔH_f, kcal/mol:	104.38
Dipole, Da:	2.98
IP(EA), eV:	-8.32(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-3,4-dihydroisoquinolin-1-one

Drug info:

PubChemData

Smile

CC1(C2=C(C=C(C=C2)OC3=CC=CC(=C3)C4=CC=CC=N4)N5C6=C(C=CC=C61)C7=C5N=CC=C7)C

DOS

IR

Vibrations