Geometry & MOs

Info

ID:	60879
PubChem CID:	26702813
Reduced:	O3N5H25C29 (1)
Stoich.:	A3B5C25D29 (1)
Weight, g/mol:	471.143035
ΔH_f, kcal/mol:	21.71
Dipole, Da:	4.38
IP(EA), eV:	-8.61(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3-nitrobenzoyl)amino]phenyl] 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetate

Drug info:

PubChemData

Smile

CC(=O)N1C=CC2=CC=CC=C2[C@@H]1CC(=O)NNC(=O)C3=CN(N=C3C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations