Geometry & MOs

Info

ID:	57440
PubChem CID:	22395934
Reduced:	FSCl2N2O6H23C27 (1)
Stoich.:	ABC2D2E6F23G27 (1)
Weight, g/mol:	466.137399
ΔH_f, kcal/mol:	-236.14
Dipole, Da:	10.69
IP(EA), eV:	-9.86(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(N(C1)S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)NC(CC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)F)C(=O)O

DOS

IR

Vibrations