Geometry & MOs

Info

ID:

189142

PubChem CID:

77823332

Reduced:

N5O5C40H47 (1)

Stoich.:

A5B5C40D47 (1)

Weight, g/mol:

548.298511

ΔHf, kcal/mol:

-136.49

Dipole, Da:

4.0

IP(EA), eV:

 -9.17(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[1-[2-amino-2-(4-fluorocyclohexa-2,4-dien-1-yl)ethenyl]sulfanylethenyl-(1,2,4a,5-tetrahydronaphthalen-1-yl)amino]methyl]cyclohexa-1,3-dien-1-yl]-piperazin-1-ylmethanol

Drug info:

PubChemData

Smile

CC(C)(C)C(C(=O)NN(CCC(CC1=CC=CC=C1)(C(=O)NC2CCC3=CC=CC=C23)O)CC4=CC=C(C=C4)C5=CC=NC=C5)NC(=O)OC

DOS

IR

Vibrations