Geometry & MOs

Info

ID:

433743

PubChem CID:

135173884

Reduced:

O6N7H39C43 (1)

Stoich.:

A6B7C39D43 (1)

Weight, g/mol:

561.262757

ΔHf, kcal/mol:

-55.27

Dipole, Da:

10.36

IP(EA), eV:

 -9.27(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(Z)-1-amino-3-[4-[4-[3-(3-hydroxypropoxy)propoxy]phenyl]phenyl]imino-1-pyridin-4-ylprop-1-en-2-yl]-2,3-dihydroinden-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2CC(C2)N3CC(C3)OC4=CC=C(C=C4)N5C=C(C(=N5)C6=CC=NC=C6)C7=CC8=C(C=C7)C(=O)CC8)C(=O)N(C=O)C9CCC(=O)NC9=O

DOS

IR

Vibrations