Geometry & MOs

Info

ID:	61439
PubChem CID:	26709422
Reduced:	OSN4H14C19 (1)
Stoich.:	ABC4D14E19 (1)
Weight, g/mol:	453.118084
ΔH_f, kcal/mol:	77.54
Dipole, Da:	4.22
IP(EA), eV:	-8.63(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-ethyl-4-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one

Drug info:

PubChemData

Smile

CC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C3=NC4=CC=CC=C4N=C3

DOS

IR

Vibrations