Geometry & MOs

Info

ID:

296793

PubChem CID:

117593352

Reduced:

PNa3O7C19H20 (1)

Stoich.:

AB3C7D19E20 (1)

Weight, g/mol:

1034.339749

ΔHf, kcal/mol:

-410.56

Dipole, Da:

5.35

IP(EA), eV:

 -5.68(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;3,5-diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;hydrochloride

Drug info:

PubChemData

Smile

CC12CCC3C(=CCC4=C3C=CC(=C4)O)C1CCC2=O.C(=O)([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]

DOS

IR

Vibrations