Geometry & MOs

Info

ID:	423281
PubChem CID:	135119230
Reduced:	ClNO2C20H26 (1)
Stoich.:	ABC2D20E26 (1)
Weight, g/mol:	348.125612
ΔH_f, kcal/mol:	-72.62
Dipole, Da:	5.61
IP(EA), eV:	-8.43(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[3-(triazol-1-yl)propyl]propanamide

Drug info:

PubChemData

Smile

CO[C@@H]1CCC[C@@]12CCCN(C2)CC3=CC4=C(C=CC(=C4)Cl)OC3

DOS

IR

Vibrations