Geometry & MOs

Info

ID:	57427
PubChem CID:	22395903
Reduced:	SCl2N3O6H25C28 (1)
Stoich.:	AB2C3D6E25F28 (1)
Weight, g/mol:	455.151492
ΔH_f, kcal/mol:	-166.51
Dipole, Da:	2.95
IP(EA), eV:	-9.38(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(CCCN1S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C(=O)NC(CC3=CC=C(C=C3)OC4=CC=CC=C4C#N)C(=O)O

DOS

IR

Vibrations