Geometry & MOs

Info

ID:

166490

PubChem CID:

74699177

Reduced:

O2N3H20C23 (1)

Stoich.:

A2B3C20D23 (1)

Weight, g/mol:

509.258637

ΔHf, kcal/mol:

34.76

Dipole, Da:

4.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.080082

Charge, e:

 1

Chem-info

IUPAC name:

3-[(5,7-dimethyl-2-oxo-3H-quinolin-3-yl)methyl-[(2-methoxycarbonylphenyl)carbamothioyl]amino]propyl-diethylazanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2C3=C(CCCC3=NC4=C2C(=O)N(N4)C5=CC=CC=C5)[O-]

DOS

IR

Vibrations