Geometry & MOs

Info

ID:	84479
PubChem CID:	49866715
Reduced:	SN4O4C15H21 (1)
Stoich.:	AB4C4D15E21 (1)
Weight, g/mol:	210.071451
ΔH_f, kcal/mol:	-91.02
Dipole, Da:	9.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.845131
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-2-benzyl-3-sulfanylbutanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H](NC(=C1S[C@@H]2CN3C=NC=[N+]3C2)C(=O)O)[C@H](C=O)[C@@H](C)O

DOS

IR

Vibrations