Geometry & MOs

Info

ID:

228267

PubChem CID:

87563778

Reduced:

S4N5O16C59H71 (1)

Stoich.:

A4B5C16D59E71 (1)

Weight, g/mol:

320.035459

ΔHf, kcal/mol:

-511.04

Dipole, Da:

14.99

IP(EA), eV:

 -8.5(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2,2-dioxo-3,10-dioxa-2lambda6-thiatricyclo[10.3.1.04,9]hexadeca-1(15),4,6,8,12(16),13-hexaen-5-yl)acetic acid

Drug info:

PubChemData

Smile

CC1=NC(=CS1)COC2=CC=C(C=C2)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)OCO4)O)N([C@@H](CC5=CC=C(C=C5)OCC6=CSC(=N6)C)[C@H](C([C@@H]7CO[C@@H]8[C@H]7CCO8)N(CC(C)C)S(=O)(=O)C9=CC1=C(C=C9)OCO1)O)C(=O)O

DOS

IR

Vibrations