Geometry & MOs

Info

ID:

218518

PubChem CID:

85089563

Reduced:

BrClFSN2O4H14C17 (1)

Stoich.:

ABCDE2F4G14H17 (1)

Weight, g/mol:

475.089008

ΔHf, kcal/mol:

-158.38

Dipole, Da:

3.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768763

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl hydrogen sulfate;methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

Drug info:

PubChemData

Smile

CCOC(=O)C[N+]1=C2C(C=C(S2)Cl)C(=O)N(C1=O)CC3=C(C=C(C=C3)Br)F

DOS

IR

Vibrations