Geometry & MOs

Info

ID:

192010

PubChem CID:

78213386

Reduced:

FSO3N5C17H19 (1)

Stoich.:

ABC3D5E17F19 (1)

Weight, g/mol:

388.03102

ΔHf, kcal/mol:

-109.09

Dipole, Da:

4.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.880810

Charge, e:

 0

Chem-info

IUPAC name:

3-[(6-bromo-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methylidene]chromen-4-one

Drug info:

PubChemData

Smile

CC[N+]1=C(N=C2C1C(=O)N(C(=O)N2C)C)SCC(=O)NC3=CC(=CC=C3)F

DOS

IR

Vibrations