Geometry & MOs

Info

ID:

85012

PubChem CID:

49871300

Reduced:

ClON2H15C20 (1)

Stoich.:

ABC2D15E20 (1)

Weight, g/mol:

401.204967

ΔHf, kcal/mol:

43.63

Dipole, Da:

4.8

IP(EA), eV:

 -8.8(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(S)-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoic acid

Drug info:

PubChemData

Smile

CC1=NC2=C(C=CC(=C2)Cl)C(=N1)C3=C(C=CC4=CC=CC=C43)OC

DOS

IR

Vibrations