Geometry & MOs

Info

ID:

328779

PubChem CID:

126727711

Reduced:

FSO3N5C26H28 (1)

Stoich.:

ABC3D5E26F28 (1)

Weight, g/mol:

599.271231

ΔHf, kcal/mol:

-17.93

Dipole, Da:

4.79

IP(EA), eV:

 -8.6(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-1-amino-1-[2-[(2E,4Z)-2-[7-methoxy-6-[2-(4-methylsulfanylpiperazin-1-yl)ethoxy]quinazolin-4-yl]sulfanylhexa-2,4-dienylidene]hydrazinyl]-4,4-dimethylpent-1-en-3-one

Drug info:

PubChemData

Smile

CCC(C)(CF)C1=CC(=NO1)NC(=C)NC2=CC(=CC=C2)SC3=NC=NC4=CC(=C(C=C43)OC)OC

DOS

IR

Vibrations