Geometry & MOs

Info

ID:

132574

PubChem CID:

51381505

Reduced:

ClSN3O7H22C28 (1)

Stoich.:

ABC3D7E22F28 (1)

Weight, g/mol:

562.131578

ΔHf, kcal/mol:

-93.84

Dipole, Da:

9.53

IP(EA), eV:

 -8.88(-1.84)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

methyl 2-[[2-amino-1-(3-chloro-4-methoxyphenyl)pyrrolo[2,3-b]quinoxalin-9-ium-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C([C@H](N2C(=O)/C(=C/C3=CC=C(O3)C4=CC=CC=C4[N+](=O)[O-])/SC2=N1)C5=CC=CC=C5Cl)C(=O)OCCOC

DOS

IR

Vibrations