Geometry & MOs

Info

ID:	314197
PubChem CID:	126620877
Reduced:	SO4N5H17C18 (1)
Stoich.:	AB4C5D17E18 (1)
Weight, g/mol:	318.115047
ΔH_f, kcal/mol:	-40.03
Dipole, Da:	7.77
IP(EA), eV:	-9.29(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[4-[but-3-enyl(methyl)amino]phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)C2=CC(=CC(=C2)C3=NC(=NN3)SCC(=O)O)NO

DOS

IR

Vibrations