Geometry & MOs

Info

ID:	401754
PubChem CID:	135052442
Reduced:	NSO2C13H16 (1)
Stoich.:	ABC2D13E16 (1)
Weight, g/mol:	304.072907
ΔH_f, kcal/mol:	-60.74
Dipole, Da:	5.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763659
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-amino-2-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC=[N+]1CC2=CC=CC=C2O)CCO

DOS

IR

Vibrations