Geometry & MOs

Info

ID:	13745
PubChem CID:	397475
Reduced:	NSO3C22H25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	383.155515
ΔH_f, kcal/mol:	-78.99
Dipole, Da:	5.91
IP(EA), eV:	-7.78(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-5,7-dimethoxy-4-(phenylsulfanylmethylidene)-1H-isoquinolin-3-one

Drug info:

PubChemData

Smile

CC(C)(C)N1CC2=C(C(=CC(=C2)OC)OC)C(=CSC3=CC=CC=C3)C1=O

DOS

IR

Vibrations