Geometry & MOs

Info

ID:	159886
PubChem CID:	57288855
Reduced:	SN2O5C6H6 (1)
Stoich.:	AB2C5D6E6 (1)
Weight, g/mol:	501.212452
ΔH_f, kcal/mol:	-106.58
Dipole, Da:	4.72
IP(EA), eV:	-9.69(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3H-benzimidazol-5-yloxycarbonyl(pyridin-3-yl)amino]-2-[(4-carbamimidoyl-N-methylanilino)methyl]butanoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1[N+](=O)[O-])N)OS(=O)O

DOS

IR

Vibrations