Geometry & MOs

Info

ID:

417931

PubChem CID:

135103086

Reduced:

N2O4C23H24 (1)

Stoich.:

A2B4C23D24 (1)

Weight, g/mol:

677.335939

ΔHf, kcal/mol:

-89.07

Dipole, Da:

9.93

IP(EA), eV:

 -8.54(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15R)-15-benzyl-13-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)CCOC23CCN(CC3)C(=O)C4=CC=CC(=C4)C#N)OC

DOS

IR

Vibrations