Geometry & MOs

Info

ID:	57450
PubChem CID:	22395952
Reduced:	ISCl2N2O6H19C20 (1)
Stoich.:	ABC2D2E6F19G20 (1)
Weight, g/mol:	655.271607
ΔH_f, kcal/mol:	-207.71
Dipole, Da:	6.62
IP(EA), eV:	-9.18(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[isoquinoline-3-carbonyl-[2-[4-(2-methylbutan-2-yl)phenyl]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)O)I)C(=O)O

DOS

IR

Vibrations