Geometry & MOs

Info

ID:	177128
PubChem CID:	76137059
Reduced:	N3S3O4C20H27 (1)
Stoich.:	A3B3C4D20E27 (1)
Weight, g/mol:	472.203193
ΔH_f, kcal/mol:	-136.93
Dipole, Da:	8.76
IP(EA), eV:	-8.63(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(=O)N(C(=O)N1C)C2=CC3=C(C=C2)SN=C3C(SCCCO)SCCCO

DOS

IR

Vibrations