Geometry & MOs

Info

ID:	82706
PubChem CID:	49856372
Reduced:	BrN2O2C12H15 (1)
Stoich.:	AB2C2D12E15 (1)
Weight, g/mol:	572.255393
ΔH_f, kcal/mol:	-53.24
Dipole, Da:	3.2
IP(EA), eV:	-8.91(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6,7-dimethoxy-3-[2-(methoxycarbonylamino)phenyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)NC1=CC=CC=C1C=NCCCBr

DOS

IR

Vibrations