Geometry & MOs

Info

ID:

28324

PubChem CID:

827040

Reduced:

ON2C15H17 (1)

Stoich.:

AB2C15D17 (1)

Weight, g/mol:

241.056135

ΔHf, kcal/mol:

-3.79

Dipole, Da:

5.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.881862

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-6H-benzo[b][1]benzothiepin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)NC(=O)C2=CC=[N+](C=C2)C

DOS

IR

Vibrations