Geometry & MOs

Info

ID:

226822

PubChem CID:

87558518

Reduced:

F2S2N3O5H37C49 (1)

Stoich.:

A2B2C3D5E37F49 (1)

Weight, g/mol:

490.316858

ΔHf, kcal/mol:

-109.2

Dipole, Da:

4.66

IP(EA), eV:

 -8.88(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-6,6-bis(methylamino)-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-7,8-dihydro-5H-quinazolin-4-one

Drug info:

PubChemData

Smile

C1C(CNC1C(C(=O)C2=CC=CC=C2C(=O)C3=C(C=C(C=C3)F)F)NC(=O)C4=CC=C(C=C4)/C=C\5/C(=O)NC(=O)S5)SC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations