Geometry & MOs

Info

ID:

418013

PubChem CID:

135103314

Reduced:

O5N7C33H41 (1)

Stoich.:

A5B7C33D41 (1)

Weight, g/mol:

641.332568

ΔHf, kcal/mol:

-82.18

Dipole, Da:

10.84

IP(EA), eV:

 -8.57(-0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R,7S,10R)-4-benzyl-10-methyl-7-(2-methylpropyl)-17-(pyrazine-2-carbonyl)-3,6,9,12,17-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CC(C)[C@@H]1C(=O)NCCN2C=CN=C2C3=CC(=C(C=C3)OC)OCCN(CC(=O)N1)CC4=CC(=C(C=C4)OC)CN5C=CC=N5

DOS

IR

Vibrations