Geometry & MOs

Info

ID:	135027
PubChem CID:	51800120
Reduced:	N3O5C22H22 (1)
Stoich.:	A3B5C22D22 (1)
Weight, g/mol:	253.077265
ΔH_f, kcal/mol:	-112.87
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.876731
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S,4R,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl]benzamide

Drug info:

PubChemData

Smile

C[C@@]1(CC2=C([C@@H]([C@@H]1C(=O)NC3=CC=CC=C3OC)C4=CC=C(C=C4)O)C(=NN2)[O-])O

DOS

IR

Vibrations