Geometry & MOs

Info

ID:

298444

PubChem CID:

117649558

Reduced:

S5N14O23H56C80 (1)

Stoich.:

A5B14C23D56E80 (1)

Weight, g/mol:

703.111495

ΔHf, kcal/mol:

-506.81

Dipole, Da:

11.2

IP(EA), eV:

 -8.64(-2.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-amino-2-[[4-[[7-[(2-aminooxysulfonylphenyl)hydrazinylidene]-8-oxo-3-sulfonaphthalen-1-yl]amino]-6-prop-2-enoxy-1,3,5-triazin-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CN1C2=C3C(=C(C=C2)NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)NCCNC6=NC(=NC(=N6)OC7=CC=C(C=C7)S(=O)(=O)O)NC8=CC(=C(C=C8)S(=O)(=O)O)NC9=C2C4=C(C=C9)N(C(=O)C(=C4C4=CC=CC=C4C2=O)C(=O)C2=CC(=CC=C2)S(=O)(=O)O)C)OC2=CC=C(C=C2)S(=O)(=O)O)C(=O)C2=CC=CC=C2C3=C(C1=O)C(=O)C1=CC=CC=C1

DOS

IR

Vibrations