Geometry & MOs

Info

ID:

444801

PubChem CID:

135263602

Reduced:

FSO5N6H47C49 (1)

Stoich.:

ABC5D6E47F49 (1)

Weight, g/mol:

948.070691

ΔHf, kcal/mol:

-96.28

Dipole, Da:

7.49

IP(EA), eV:

 -8.25(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-6-nitro-3-phenoxyaniline;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;ethyl 1-(2,4-dichlorophenyl)-5-(trichloromethyl)-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC(=C3)N4CCN(CC4)CC5CCN(CC5)C6=NC=C(C=C6)OC7=C(SC8=C7C=CC(=C8)OCC9=CC=CC=C9)C1=CC=C(C=C1)F

DOS

IR

Vibrations