Geometry & MOs

Info

ID:	57400
PubChem CID:	22395831
Reduced:	S2N3O7C30H35 (1)
Stoich.:	A2B3C7D30E35 (1)
Weight, g/mol:	472.203193
ΔH_f, kcal/mol:	-240.97
Dipole, Da:	1.65
IP(EA), eV:	-8.64(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2CCCN2S(=O)(=O)C3=CC=C(S3)CNC(=O)C4=CC=CC=C4

DOS

IR

Vibrations