Geometry & MOs

Info

ID:

191340

PubChem CID:

78134069

Reduced:

ClN2O5C48H73 (1)

Stoich.:

AB2C5D48E73 (1)

Weight, g/mol:

806.386577

ΔHf, kcal/mol:

-284.22

Dipole, Da:

2.84

IP(EA), eV:

 -8.78(-0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-cyano-3-[4-[5,6-dioctoxy-4-[4-(N-phenylanilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC(C)C1=C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1=O)CCN(CCN(C)C)CC6=CC=C(C=C6)Cl)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C

DOS

IR

Vibrations