Geometry & MOs

Info

ID:

10517

PubChem CID:

103716

Reduced:

ClO2N4H24C25 (1)

Stoich.:

AB2C4D24E25 (1)

Weight, g/mol:

447.158779

ΔHf, kcal/mol:

12.48

Dipole, Da:

4.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.983595

Charge, e:

 1

Chem-info

IUPAC name:

1-(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-N,N-diethylpyridin-1-ium-3-carboxamide

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C1=C[N+](=CC=C1)C2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4

DOS

IR

Vibrations