Geometry & MOs

Info

ID:	310067
PubChem CID:	126573614
Reduced:	NO6C18H19 (1)
Stoich.:	AB6C18D19 (1)
Weight, g/mol:	445.176834
ΔH_f, kcal/mol:	-226.84
Dipole, Da:	5.41
IP(EA), eV:	-8.7(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3R)-3-(4-chloro-6-cyano-7-propan-2-yloxyisoquinolin-1-yl)oxypiperidine-1-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=C2C(=C1)C=CC=C2O[C@@H]3CCCN(C3)C(=O)O)O

DOS

IR

Vibrations