Geometry & MOs

Info

ID:	402422
PubChem CID:	135055911
Reduced:	ClN2O6C29H39 (1)
Stoich.:	AB2C6D29E39 (1)
Weight, g/mol:	405.030141
ΔH_f, kcal/mol:	-203.85
Dipole, Da:	3.67
IP(EA), eV:	-9.57(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2,2-trichloroethyl (1R)-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CCC[C@]([C@@H](C1=CC=C(C=C1)Cl)NC(=O)OC(C)(C)C)(C(=O)OC2=C(C=CC=C2C(C)C)C(C)C)[N+](=O)[O-]

DOS

IR

Vibrations