Geometry & MOs

Info

ID:	85047
PubChem CID:	49871455
Reduced:	ClN3O4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	306.065887
ΔH_f, kcal/mol:	-113.53
Dipole, Da:	2.39
IP(EA), eV:	-8.42(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S,3S)-3-(3-chlorophenyl)-4-oxo-3,5,6,7-tetrahydro-2H-1-benzofuran-2-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2[C@H]([C@@H]([C@@H](C3=C2N=C(N3)C4=CC=C(C=C4)Cl)O)O)[C@H](CO)O

DOS

IR

Vibrations