Geometry & MOs

Info

ID:	66478
PubChem CID:	46504651
Reduced:	OSN3C22H25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	444.14337
ΔH_f, kcal/mol:	17.62
Dipole, Da:	1.82
IP(EA), eV:	-7.78(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxyanilino)-N-(2-methoxy-5-nitrophenyl)isoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CCN(CC)C1=NC2=C(C=C(C=C2)NC(=O)/C=C/C3=C(C=CS3)C)C(=C1)C

DOS

IR

Vibrations