Geometry & MOs

Info

ID:	77497
PubChem CID:	49648620
Reduced:	NSO3C22H25 (1)
Stoich.:	ABC3D22E25 (1)
Weight, g/mol:	397.091869
ΔH_f, kcal/mol:	-106.54
Dipole, Da:	1.79
IP(EA), eV:	-8.7(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-1H-isothiochromen-4-yl 2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)NC(C(C)C)C(=O)OC2CSCC3=CC=CC=C23

DOS

IR

Vibrations