Geometry & MOs

Info

ID:

422784

PubChem CID:

135118403

Reduced:

N3O3C20H23 (1)

Stoich.:

A3B3C20D23 (1)

Weight, g/mol:

691.315203

ΔHf, kcal/mol:

-31.78

Dipole, Da:

4.03

IP(EA), eV:

 -8.48(0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1,3-benzothiazol-2-yl)-N-[(6S,9R,12R,15S)-6-benzyl-4,9-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclooctadec-15-yl]propanamide

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)C(=O)CN3C=CC4=CC=CC=C43

DOS

IR

Vibrations