Geometry & MOs

Info

ID:	133576
PubChem CID:	51556843
Reduced:	NO4C12H22 (1)
Stoich.:	AB4C12D22 (1)
Weight, g/mol:	237.116507
ΔH_f, kcal/mol:	-187.51
Dipole, Da:	4.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755976
Charge, e:	0

Chem-info

IUPAC name:

(3S)-7-fluoro-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1[C@@H]([C@H]([NH2+][C@H]1C)C(=O)OCC)C

DOS

IR

Vibrations