Geometry & MOs

Info

ID:	6557
PubChem CID:	68874
Reduced:	NO2C12H15 (2)
Stoich.:	AB2C12D15 (2)
Weight, g/mol:	410.220557
ΔH_f, kcal/mol:	-130.71
Dipole, Da:	5.69
IP(EA), eV:	-8.17(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[3-(butylamino)-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one

Drug info:

PubChemData

Smile

CCCCNCC(COC1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)OC)C(=O)N2C)O

DOS

IR

Vibrations