Geometry & MOs

Info

ID:

163773

PubChem CID:

74374218

Reduced:

ClN8O8C28H31 (1)

Stoich.:

AB8C8D28E31 (1)

Weight, g/mol:

457.295394

ΔHf, kcal/mol:

-29.18

Dipole, Da:

9.51

IP(EA), eV:

 -9.39(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2,6-dimethyl-4-[3-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-1,4-dihydropyridine-3,5-dicarbonitrile

Drug info:

PubChemData

Smile

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCCCCC(CO[N+](=O)[O-])O[N+](=O)[O-])Cl

DOS

IR

Vibrations