Geometry & MOs

Info

ID:	34955
PubChem CID:	7979130
Reduced:	NO4H20C23 (1)
Stoich.:	AB4C20D23 (1)
Weight, g/mol:	401.109707
ΔH_f, kcal/mol:	-41.56
Dipole, Da:	4.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.309391
Charge, e:	0

Chem-info

IUPAC name:

(3-fluoro-4-methoxyphenyl)methyl (3R,7aR)-5-oxo-7a-phenyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C3/C(=C/C4=CC(=C(C=C4)OC)O)/CCCC3=C2C(=O)[O-]

DOS

IR

Vibrations