Geometry & MOs

Info

ID:	86019
PubChem CID:	49881052
Reduced:	SN3O5C19H19 (1)
Stoich.:	AB3C5D19E19 (1)
Weight, g/mol:	460.097204
ΔH_f, kcal/mol:	-92.85
Dipole, Da:	3.37
IP(EA), eV:	-9.0(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methoxyphenyl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(O1)CSC2=NN=C(N2C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations