Geometry & MOs

Info

ID:	28888
PubChem CID:	830334
Reduced:	NOC9H13 (2)
Stoich.:	ABC9D13 (2)
Weight, g/mol:	337.073242
ΔH_f, kcal/mol:	-100.66
Dipole, Da:	1.8
IP(EA), eV:	-8.5(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CC2(CCCC2)CC(=O)N(C)C

DOS

IR

Vibrations