Geometry & MOs

Info

ID:

432033

PubChem CID:

135172165

Reduced:

O3N5C28H33 (1)

Stoich.:

A3B5C28D33 (1)

Weight, g/mol:

451.248444

ΔHf, kcal/mol:

-33.66

Dipole, Da:

3.76

IP(EA), eV:

 -8.46(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-(2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl)-5-[4-methyl-3-(2-methylidenehydrazinyl)phenyl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C3=C(N(N=C3)C)C(=O)O)NC4=NC5=CC=CC=C5O4

DOS

IR

Vibrations