Geometry & MOs

Info

ID:	77499
PubChem CID:	49648767
Reduced:	NSO3C17H17 (1)
Stoich.:	ABC3D17E17 (1)
Weight, g/mol:	347.064986
ΔH_f, kcal/mol:	-80.39
Dipole, Da:	4.19
IP(EA), eV:	-8.71(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,4-dihydro-1H-isothiochromen-4-yl 3-(thiophene-2-carbonylamino)propanoate

Drug info:

PubChemData

Smile

CC(=O)C1=CN(C(=C1)C(=O)OC2CSCC3=CC=CC=C23)C

DOS

IR

Vibrations