Geometry & MOs

Info

ID:	9493
PubChem CID:	90104
Reduced:	S2O4N5C26H43 (1)
Stoich.:	A2B4C5D26E43 (1)
Weight, g/mol:	553.275647
ΔH_f, kcal/mol:	-142.3
Dipole, Da:	9.62
IP(EA), eV:	-9.56(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-heptadecyl-5-sulfanyl-1,2,4-triazol-4-yl)carbamoylamino]benzenesulfonic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCC1=NN=C(N1NC(=O)NC2=CC(=CC=C2)S(=O)(=O)O)S

DOS

IR

Vibrations