Geometry & MOs

Info

ID:	217832
PubChem CID:	85088454
Reduced:	NSO4H17C23 (1)
Stoich.:	ABC4D17E23 (1)
Weight, g/mol:	403.120192
ΔH_f, kcal/mol:	-45.79
Dipole, Da:	5.67
IP(EA), eV:	-8.91(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(carboxymethyl)-4-oxo-2,3-dihydropyrrolo[2,1-b][1,3,4]thiadiazepin-3-yl]amino]-4-phenylbutanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)OC(=O)C=CC2=CC3=CC=CC=C3N2S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations