Geometry & MOs

Info

ID:	57458
PubChem CID:	22395969
Reduced:	FS2N3O6C26H26 (1)
Stoich.:	AB2C3D6E26F26 (1)
Weight, g/mol:	444.171893
ΔH_f, kcal/mol:	-216.96
Dipole, Da:	9.03
IP(EA), eV:	-9.54(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-benzylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl)amino]hexanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)O)N(C1=CC=C(C=C1)F)C(=O)C2CCCN2S(=O)(=O)C3=CC=C(S3)CNC(=O)C4=CC=CC=C4

DOS

IR

Vibrations