Geometry & MOs

Info

ID:	235976
PubChem CID:	92711287
Reduced:	BrFN2O5C22H24 (1)
Stoich.:	ABC2D5E22F24 (1)
Weight, g/mol:	416.17475
ΔH_f, kcal/mol:	-219.71
Dipole, Da:	8.47
IP(EA), eV:	-8.64(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-6,7-diethoxy-2-[(3-fluorophenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

Drug info:

PubChemData

Smile

CCOC1=C(C=C2[C@@H](N(CCC2=C1)C(=O)NC3=C(C=C(C=C3)Br)F)CC(=O)O)OCC

DOS

IR

Vibrations