Geometry & MOs

Info

ID:

85217

PubChem CID:

49872493

Reduced:

Cl2N2O9H26C29 (1)

Stoich.:

A2B2C9D26E29 (1)

Weight, g/mol:

1083.408646

ΔHf, kcal/mol:

-291.36

Dipole, Da:

1.75

IP(EA), eV:

 -9.43(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]oxyamino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl] 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

Drug info:

PubChemData

Smile

CC(=O)C1OC2=C(O1)C(=C(C=C2)C(=O)N3CC4(CN(CC(C3)(C4=O)C)C(=O)C5=C(C6=C(C=C5)OC(O6)C(=O)C)Cl)C)Cl

DOS

IR

Vibrations