Geometry & MOs

Info

ID:	169481
PubChem CID:	75109530
Reduced:	NSO4C16H16 (1)
Stoich.:	ABC4D16E16 (1)
Weight, g/mol:	471.037973
ΔH_f, kcal/mol:	-66.72
Dipole, Da:	2.51
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.062585
Charge, e:	0

Chem-info

IUPAC name:

10-chloro-7-nitroso-15-[6-(trifluoromethyl)pyridin-3-yl]sulfonyl-4,5,15-triazatetracyclo[6.6.1.02,6.09,14]pentadeca-6,9(14),10,12-tetraene

Drug info:

PubChemData

Smile

CC(C1C2N(C1=O)C(=C(S2)[C]3[CH][CH][CH][CH]3)C(=O)OCC=C)O

DOS

IR

Vibrations