Geometry & MOs

Info

ID:	300478
PubChem CID:	121299945
Reduced:	SN3F4O5H21C23 (1)
Stoich.:	AB3C4D5E21F23 (1)
Weight, g/mol:	236.104859
ΔH_f, kcal/mol:	-318.56
Dipole, Da:	5.44
IP(EA), eV:	-9.07(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(2R,4S)-4-hydroxyoxan-2-yl]benzoate

Drug info:

PubChemData

Smile

C[C@@]1(C(=C(NC(=N1)C2=C(C=CS2)F)CN3CC(C[C@H]3C(=O)O)(F)F)OC(=O)OC)C4=CC=C(C=C4)F

DOS

IR

Vibrations