Geometry & MOs

Info

ID:	382316
PubChem CID:	134973393
Reduced:	PSO3N7C20H31 (1)
Stoich.:	ABC3D7E20F31 (1)
Weight, g/mol:	306.157957
ΔH_f, kcal/mol:	-53.82
Dipole, Da:	9.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791480
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(4-oxo-6,7-dihydro-5H-1,3-benzoxazol-2-yl)pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNS(=O)(=O)C2=CC3=C(C=C2)N=NN3O[P+](N(C)C)(N(C)C)N(C)C

DOS

IR

Vibrations