Geometry & MOs

Info

ID:	82586
PubChem CID:	49856213
Reduced:	SN5O5C28H31 (1)
Stoich.:	AB5C5D28E31 (1)
Weight, g/mol:	535.18894
ΔH_f, kcal/mol:	-117.52
Dipole, Da:	6.49
IP(EA), eV:	-8.5(-1.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]piperazin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1CN=C(N1)C2=CC=C(C=C2)N3CCN(CC3)C(=O)CCC(C(=O)O)NS(=O)(=O)C4=CC5=CC=CC=C5C=C4

DOS

IR

Vibrations