Geometry & MOs

Info

ID:	145013
PubChem CID:	53448007
Reduced:	N4O4C19H22 (1)
Stoich.:	A4B4C19D22 (1)
Weight, g/mol:	350.117452
ΔH_f, kcal/mol:	-91.29
Dipole, Da:	4.81
IP(EA), eV:	-8.76(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazolidin-4-ium-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1C2C(NN1)OC(=C(C23C4=CC=CC=C4N(C3=O)CC=C)C(=O)OC)N

DOS

IR

Vibrations