Geometry & MOs

Info

ID:

190354

PubChem CID:

77990546

Reduced:

SN2O7H17C20 (1)

Stoich.:

AB2C7D17E20 (1)

Weight, g/mol:

673.92147

ΔHf, kcal/mol:

-48.14

Dipole, Da:

3.92

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.887302

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] 2-nitroacetate

Drug info:

PubChemData

Smile

CC(=O)[N+]1=C2C=CC(=CC2SC(=CC3=CC=C(C=C3)OC(=O)C[N+](=O)[O-])C1=O)OC

DOS

IR

Vibrations