Geometry & MOs

Info

ID:	57465
PubChem CID:	22395989
Reduced:	SCl2N3O5H21C22 (1)
Stoich.:	AB2C3D5E21F22 (1)
Weight, g/mol:	653.115412
ΔH_f, kcal/mol:	-156.53
Dipole, Da:	9.74
IP(EA), eV:	-9.89(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-(2,5-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-(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)C#N)C(=O)O

DOS

IR

Vibrations