Geometry & MOs

Info

ID:	380448
PubChem CID:	134970899
Reduced:	Cl4N4H27C44 (1)
Stoich.:	A4B4C27D44 (1)
Weight, g/mol:	281.072179
ΔH_f, kcal/mol:	372.21
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 4.123985
Charge, e:	0

Chem-info

IUPAC name:

[(E)-4-cyclopropyl-3-nitrobut-3-enyl]sulfonylbenzene

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C2=C3C=CC(=N3)C(=C4C=CC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)Cl)C8=CC=C(C=C8)Cl)N4)C9=CC=C(C=C9)Cl)[ClH+]

DOS

IR

Vibrations