Geometry & MOs

Info

ID:

423735

PubChem CID:

135120132

Reduced:

O4N5C15H21 (1)

Stoich.:

A4B5C15D21 (1)

Weight, g/mol:

722.411546

ΔHf, kcal/mol:

-43.26

Dipole, Da:

4.06

IP(EA), eV:

 -9.46(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@@H]2OC)CC3=NC(=NO3)C(=O)NC

DOS

IR

Vibrations