Geometry & MOs

Info

ID:	86184
PubChem CID:	49882423
Reduced:	SN3O3H23C25 (1)
Stoich.:	AB3C3D23E25 (1)
Weight, g/mol:	514.06742
ΔH_f, kcal/mol:	-1.84
Dipole, Da:	3.11
IP(EA), eV:	-8.82(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-2-[[5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)C2=CC3=CC=CC=C3C=C2)C4C(OC5=CC=CC=C5O4)C

DOS

IR

Vibrations