Geometry & MOs

Info

ID:	51594
PubChem CID:	12014291
Reduced:	SO2N6H14C21 (1)
Stoich.:	AB2C6D14E21 (1)
Weight, g/mol:	459.074973
ΔH_f, kcal/mol:	136.15
Dipole, Da:	4.18
IP(EA), eV:	-9.8(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

13-imino-11-(4-nitrophenyl)-9-oxo-6-phenyl-12-oxa-2-thia-4,5,7,8-tetrazatricyclo[8.4.0.03,7]tetradeca-1(10),3,5-triene-14-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2C3=C(C(C(=N)O2)C#N)SC4=NN=C(N4NC3=O)C5=CC=CC=C5

DOS

IR

Vibrations