Geometry & MOs

Info

ID:

433435

PubChem CID:

135173572

Reduced:

S2F3O5N11C58H68 (1)

Stoich.:

A2B3C5D11E58F68 (1)

Weight, g/mol:

495.263425

ΔHf, kcal/mol:

-210.28

Dipole, Da:

9.2

IP(EA), eV:

 -8.1(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CCCN3C(=O)C(C(C)(C)C)NC(=O)CN4CCC(CC4)CN5CCN(CC5)C6=CC=C(C=C6)C7=CC8=C(NC=C8C(=O)C9=C(C=CC(=C9F)NS(=O)N1CC[C@H](C1)F)F)N=C7

DOS

IR

Vibrations