Geometry & MOs

Info

ID:

334701

PubChem CID:

127253376

Reduced:

N6O6C31H38 (1)

Stoich.:

A6B6C31D38 (1)

Weight, g/mol:

537.226371

ΔHf, kcal/mol:

-131.24

Dipole, Da:

6.88

IP(EA), eV:

 -8.15(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-acetyl-8-[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]-11-methyl-2,5,11-triazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),3(7),9,12,14-pentaen-6-one

Drug info:

PubChemData

Smile

CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)NCCCC(=O)NC4=NNC(=N4)C5CCC5)OC)OC)OC

DOS

IR

Vibrations