Geometry & MOs

Info

ID:

298446

PubChem CID:

117649574

Reduced:

S3O15N16H68C79 (1)

Stoich.:

A3B15C16D68E79 (1)

Weight, g/mol:

726.091094

ΔHf, kcal/mol:

-303.85

Dipole, Da:

2.65

IP(EA), eV:

 -8.66(-2.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[8-aminooxysulfonyl-3-[(2-carbamoylphenyl)hydrazinylidene]-5-[[6-(2-formyloxyanilino)-4-oxo-1H-1,3,5-triazin-2-yl]amino]-4-oxonaphthalen-2-yl]sulfamic acid

Drug info:

PubChemData

Smile

CN1C2=C3C(=C(C=C2)NC4=CC(=C(C=C4)S(=O)(=O)O)NC5=NC(=NC(=N5)N)NC6CCC(CC6)CC7CCC(CC7)NC8=NC(=NC(=N8)NC9=CC(=C(C=C9)S(=O)(=O)O)NC2=C4C5=C(C=C2)N(C(=O)C(=C5C2=CC=CC=C2C4=O)C(=O)C2=CC(=CC=C2)S(=O)(=O)O)C)N)C(=O)C2=CC=CC=C2C3=C(C1=O)C(=O)C1=CC=CC=C1

DOS

IR

Vibrations