Geometry & MOs

Info

ID:

327367

PubChem CID:

126689700

Reduced:

S5O6H42C103 (1)

Stoich.:

A5B6C42D103 (1)

Weight, g/mol:

325.179027

ΔHf, kcal/mol:

1605.45

Dipole, Da:

5.33

IP(EA), eV:

 -7.69(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(5Z)-4-[(2,4-dimethoxyphenyl)methyl]-2,3-dihydro-1H-2,4-benzodiazocin-9-amine

Drug info:

PubChemData

Smile

CCCCCCOC1=CC2=C(S1)C3=C(S2)C4=C(S3)C5=CC6=CC7=C(C=C6C=C5C4(OCC)OCC)C8=C(C7(OCC)OCC)C9=C(S8)C=C(S9)OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC

DOS

IR

Vibrations