Geometry & MOs

Info

ID:	427256
PubChem CID:	135156465
Reduced:	OSN4C18H20 (1)
Stoich.:	ABC4D18E20 (1)
Weight, g/mol:	174.064057
ΔH_f, kcal/mol:	23.04
Dipole, Da:	8.03
IP(EA), eV:	-9.54(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN2C(=O)C(=C(N=C2SC1)C3=CN=C(C=C3)C(C)(C)C)C#N

DOS

IR

Vibrations