Geometry & MOs

Info

ID:

407506

PubChem CID:

135080251

Reduced:

N2O2C11H11 (1)

Stoich.:

A2B2C11D11 (1)

Weight, g/mol:

229.11365

ΔHf, kcal/mol:

0.84

Dipole, Da:

3.79

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.934604

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (2R)-2-amino-3-(3,3-dimethylbut-1-ynylsulfanyl)propanoate

Drug info:

PubChemData

Smile

CCOC(=O)/C=C/C1=CC(=CC=C1)[N+]#N

DOS

IR

Vibrations