Geometry & MOs

Info

ID:

16361

PubChem CID:

465496

Reduced:

S2N4O5H32C35 (1)

Stoich.:

A2B4C5D32E35 (1)

Weight, g/mol:

652.181412

ΔHf, kcal/mol:

-122.59

Dipole, Da:

9.56

IP(EA), eV:

 -8.89(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-[(2-oxo-3H-1,3-benzothiazol-6-yl)methyl]-1,3-diazepan-1-yl]methyl]-3H-1,3-benzothiazol-2-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC4=C(C=C3)NC(=O)S4)CC5=CC6=C(C=C5)NC(=O)S6)CC7=CC=CC=C7)O)O

DOS

IR

Vibrations