Geometry & MOs

Info

ID:

85879

PubChem CID:

49879860

Reduced:

BrOSN3C11H13 (1)

Stoich.:

ABCD3E11F13 (1)

Weight, g/mol:

221.084551

ΔHf, kcal/mol:

39.14

Dipole, Da:

7.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750870

Charge, e:

 -1

Chem-info

IUPAC name:

2,4,8-trimethyl-1H-1,5-benzodiazepine;chloride

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2C(=NC(=N)S2)N.[Br-]

DOS

IR

Vibrations