Geometry & MOs

Info

ID:	50313
PubChem CID:	12012830
Reduced:	PNa3S3O9C24H26 (1)
Stoich.:	AB3C3D9E24F26 (1)
Weight, g/mol:	188.033425
ΔH_f, kcal/mol:	-564.1
Dipole, Da:	4.31
IP(EA), eV:	-7.82(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-nitrobenzimidazole-1-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1P(C2=CC(=C(C=C2C)C)S(=O)(=O)[O-])C3=CC(=C(C=C3C)C)S(=O)(=O)[O-])S(=O)(=O)[OH2+])C.[Na+].[Na+].[Na+]

DOS

IR

Vibrations