Geometry & MOs

Info

ID:	42443
PubChem CID:	8149561
Reduced:	SN2O5C20H22 (1)
Stoich.:	AB2C5D20E22 (1)
Weight, g/mol:	402.124943
ΔH_f, kcal/mol:	-127.21
Dipole, Da:	6.3
IP(EA), eV:	-8.49(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (6S)-6-cyano-6-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-oxohexanoate

Drug info:

PubChemData

Smile

CCOC(=O)CCCC(=O)[C@@H](C#N)C1=NC(=CS1)C2=CC(=C(C=C2)OC)OC

DOS

IR

Vibrations