Geometry & MOs

Info

ID:

417830

PubChem CID:

135102888

Reduced:

ClOSN4C17H19 (1)

Stoich.:

ABCD4E17F19 (1)

Weight, g/mol:

717.359845

ΔHf, kcal/mol:

24.36

Dipole, Da:

6.25

IP(EA), eV:

 -9.0(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(benzotriazol-2-yl)-N-[(3R,6S,9S,12S,19S)-3-benzyl-9-ethyl-6-[(1R)-1-hydroxyethyl]-2,5,8,11,18-pentaoxo-1,4,7,10,17-pentazabicyclo[17.3.0]docosan-12-yl]acetamide

Drug info:

PubChemData

Smile

C1CCN(C1)C(=O)C2=CN=CC(=N2)NCCSC3=CC=C(C=C3)Cl

DOS

IR

Vibrations