Geometry & MOs

Info

ID:	83657
PubChem CID:	49859703
Reduced:	P2O42C97H157 (1)
Stoich.:	A2B42C97D157 (1)
Weight, g/mol:	183.006026
ΔH_f, kcal/mol:	-1867.26
Dipole, Da:	10.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.779435
Charge, e:	-1

Chem-info

IUPAC name:

(2R,3S,4S)-5-chloro-2,3,4-trihydroxypentanoate

Drug info:

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4C(=O)[O-])O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)OP(=O)([O-])OP(=O)([O-])OC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CO)CO)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O

DOS

IR

Vibrations