Geometry & MOs

Info

ID:

181543

PubChem CID:

76760352

Reduced:

N3O4C45H60 (1)

Stoich.:

A3B4C45D60 (1)

Weight, g/mol:

666.296796

ΔHf, kcal/mol:

-146.18

Dipole, Da:

3.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.516774

Charge, e:

 1

Chem-info

IUPAC name:

3-[1-benzyl-1-butyl-2-[3-cyano-5-[3-(2-formyloxyethyl)-1,3-benzoxazol-3-ium-2-yl]penta-2,4-dienylidene]benzo[e]indol-3-yl]propanoic acid

Drug info:

PubChemData

Smile

CCCCCC1(C2=C(C=CC(=C2)C)N(C1=CC=C(C=CC3=[N+](C4=C(C3(CCC)CCCC)C=C(C=C4)CC)CCOC=O)C#N)CCC(=O)O)CC

DOS

IR

Vibrations