Geometry & MOs

Info

ID:	86028
PubChem CID:	49881129
Reduced:	SN4O5C25H26 (1)
Stoich.:	AB4C5D25E26 (1)
Weight, g/mol:	389.115775
ΔH_f, kcal/mol:	-96.32
Dipole, Da:	6.42
IP(EA), eV:	-8.99(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-carbamoyl-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC(=C1)C(=O)OC)SC2=NN=C(N2CC=C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations