Geometry & MOs

Info

ID:

125258

PubChem CID:

50917362

Reduced:

N4H31C45 (1)

Stoich.:

A4B31C45 (1)

Weight, g/mol:

628.203936

ΔHf, kcal/mol:

295.96

Dipole, Da:

3.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.132895

Charge, e:

 0

Chem-info

IUPAC name:

1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide;methanesulfonic acid

Drug info:

PubChemData

Smile

C[N+]1=C2C=CC1=C(C3=CC4=C(N3)N5C(=C(C6=NC(=C2C7=CC=CC=C7)C=C6)C8=CC=CC=C8)C=CC5=C4C9=CC=CC=C9)C1=CC=CC=C1

DOS

IR

Vibrations