Geometry & MOs

Info

ID:

417712

PubChem CID:

135102535

Reduced:

O2S2N4C13H18 (1)

Stoich.:

A2B2C4D13E18 (1)

Weight, g/mol:

708.395896

ΔHf, kcal/mol:

-7.33

Dipole, Da:

3.99

IP(EA), eV:

 -8.87(-0.9)

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-(3,5-dimethylpyrazol-1-yl)propanamide

Drug info:

PubChemData

Smile

CC1=C(SC=C1)CN(C)CC(=O)NC2=NN=C(S2)COC

DOS

IR

Vibrations