Geometry & MOs

Info

ID:

296788

PubChem CID:

117593148

Reduced:

ClN5O5C37H42 (1)

Stoich.:

AB5C5D37E42 (1)

Weight, g/mol:

982.370842

ΔHf, kcal/mol:

175.84

Dipole, Da:

4.8

IP(EA), eV:

 -7.64(-0.67)

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;2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine;propan-2-yl N-(3-chlorophenyl)carbamate

Drug info:

PubChemData

Smile

CC1(C(=O)C=CC2(C1=C(C(=O)C3(C2CCC4(C35C(O5)CC4C6=COC=C6)C)C)O)C)C.C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl

DOS

IR

Vibrations