Geometry & MOs

Info

ID:	442388
PubChem CID:	135251766
Reduced:	OSN3C39H52 (1)
Stoich.:	ABC3D39E52 (1)
Weight, g/mol:	286.110613
ΔH_f, kcal/mol:	5.99
Dipole, Da:	3.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.690428
Charge, e:	0

Chem-info

IUPAC name:

2-(2-aminophenyl)-3-methylidenebenzo[de]isoquinolin-1-one

Drug info:

PubChemData

Smile

CCN1/C(=C/C=C\2/C(=[N+](S(=O)CC(C)(C)C)C)/C(=C/C=C\3/N(C4=CC=CC=C4C3(C)C)CC)/CC2)/C(C5=CC=CC=C15)(C)C

DOS

IR

Vibrations