Geometry & MOs

Info

ID:	334355
PubChem CID:	127252907
Reduced:	BrN2O6H25C26 (1)
Stoich.:	AB2C6D25E26 (1)
Weight, g/mol:	414.142701
ΔH_f, kcal/mol:	-162.96
Dipole, Da:	7.41
IP(EA), eV:	-8.53(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-hydroxy-6-methyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-9-yl)methyl]-2,4-dimethoxybenzamide

Drug info:

PubChemData

Smile

CC1=CC(=O)C(=C(O1)C(CC(=O)NCCN2C=CC3=C2C=CC(=C3)Br)C4=CC(=C(C=C4)O)OC)O

DOS

IR

Vibrations