Geometry & MOs

Info

ID:	57451
PubChem CID:	22395954
Reduced:	SN3O6C37H41 (1)
Stoich.:	AB3C6D37E41 (1)
Weight, g/mol:	498.078298
ΔH_f, kcal/mol:	-179.73
Dipole, Da:	5.66
IP(EA), eV:	-9.39(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC(C(=O)O)N(C(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=C(C=C3)C(C)(C)CC)C(=O)C4=CC5=CC=CC=C5C=N4

DOS

IR

Vibrations