Geometry & MOs

Info

ID:	336576
PubChem CID:	127255583
Reduced:	ClN2O2C13H15 (1)
Stoich.:	AB2C2D13E15 (1)
Weight, g/mol:	488.197878
ΔH_f, kcal/mol:	-72.88
Dipole, Da:	5.03
IP(EA), eV:	-9.84(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol;(1R,5S)-5-[dimethyl(phenyl)silyl]-2-(hydroxymethyl)cyclopent-2-ene-1-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)[C@H]1CNC[C@@H]1C2=CC=CC(=C2)C#N.Cl

DOS

IR

Vibrations