Geometry & MOs

Info

ID:	77496
PubChem CID:	49648522
Reduced:	NSO3C21H21 (1)
Stoich.:	ABC3D21E21 (1)
Weight, g/mol:	383.155515
ΔH_f, kcal/mol:	-91.17
Dipole, Da:	1.57
IP(EA), eV:	-8.57(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-1H-isothiochromen-4-yl 3-methyl-2-[(2-methylbenzoyl)amino]butanoate

Drug info:

PubChemData

Smile

C1CC(=O)N(C1)C2=CC=C(C=C2)CC(=O)OC3CSCC4=CC=CC=C34

DOS

IR

Vibrations