Geometry & MOs

Info

ID:

190355

PubChem CID:

77990547

Reduced:

Br2N2S2O7H22C24 (1)

Stoich.:

A2B2C2D7E22F24 (1)

Weight, g/mol:

628.93639

ΔHf, kcal/mol:

-143.7

Dipole, Da:

7.51

IP(EA), eV:

 -9.01(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[7-[(2,6-dibromophenyl)methylsulfonyl]-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-benzo[b][1,4]thiazin-2-ylidene]methyl]phenyl] acetate

Drug info:

PubChemData

Smile

C1CC2C(CC1S(=O)(=O)CC3=C(C=CC=C3Br)Br)SC(=CC4=CC=C(C=C4)OC(=O)C[N+](=O)[O-])C(=O)N2

DOS

IR

Vibrations