Geometry & MOs

Info

ID:

328415

PubChem CID:

126722950

Reduced:

BrN7O15C51H70 (1)

Stoich.:

AB7C15D51E70 (1)

Weight, g/mol:

806.507642

ΔHf, kcal/mol:

-552.77

Dipole, Da:

4.99

IP(EA), eV:

 -9.22(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(7,7-dihexadecyl-10-methyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-6-fluoro-7-methyl-2,1,3-benzothiadiazole

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]1C(=O)NC2C3=CC=C(C=C3)O[C@@H]([C@](/C=C/C(=O)NCC(=O)OC[C@@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](C)[C@@H](C(C)C)O)C)NC(=O)[C@H](NC(=O)[C@@H](N(C2=O)C)CC4=CC=CC=C4)[C@@H](C)O)(CBr)O)C

DOS

IR

Vibrations