Geometry & MOs

Info

ID:	60881
PubChem CID:	26702818
Reduced:	ClN2O4H21C26 (1)
Stoich.:	AB2C4D21E26 (1)
Weight, g/mol:	460.118985
ΔH_f, kcal/mol:	-92.61
Dipole, Da:	5.48
IP(EA), eV:	-8.62(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(4-chlorobenzoyl)amino]phenyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate

Drug info:

PubChemData

Smile

CC(=O)N1C=CC2=CC=CC=C2[C@H]1CC(=O)OC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations