Geometry & MOs

Info

ID:	85967
PubChem CID:	49880695
Reduced:	S2N4O7C23H24 (1)
Stoich.:	A2B4C7D23E24 (1)
Weight, g/mol:	508.097204
ΔH_f, kcal/mol:	-206.7
Dipole, Da:	2.57
IP(EA), eV:	-8.93(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC(=C1C(=O)OC)NC(=O)CSC2=NN=C(N2C)C3(COC4=CC=CC=C4O3)C)C(=O)OC

DOS

IR

Vibrations