Geometry & MOs

Info

ID:

125253

PubChem CID:

50917196

Reduced:

SF6N8O11C57H64 (1)

Stoich.:

AB6C8D11E57F64 (1)

Weight, g/mol:

376.109293

ΔHf, kcal/mol:

-657.97

Dipole, Da:

13.49

IP(EA), eV:

 -9.26(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-hydroxypropyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(3-nitrophenyl)acetate

Drug info:

PubChemData

Smile

C1CC(=O)[C@@H]([C@H]1CC(=O)O)C/C=C\CCO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CN3C=C(N=N3)C4=CC(=C(C(=C4)C(F)(F)F)/C=C/C(=O)NCCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6)C(F)(F)F)O)O)NCC7=CC=C(C=C7)C(=O)C8=CC=CC=C8

DOS

IR

Vibrations