Geometry & MOs

Info

ID:	192418
PubChem CID:	78267340
Reduced:	ClO2N7H22C27 (1)
Stoich.:	AB2C7D22E27 (1)
Weight, g/mol:	436.128876
ΔH_f, kcal/mol:	126.19
Dipole, Da:	10.05
IP(EA), eV:	-8.59(-2.53)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-4-yl]-2-(6-methylidene-4-oxoquinazolin-2-yl)-3-oxopropanenitrile

Drug info:

PubChemData

Smile

C=C1C=CC2=NC(=NC(=O)C2=C1)C(C#N)C(=O)C3=NC(=NC=C3Cl)N4CCN(CC4)CC5=CC=CC=C5

DOS

IR

Vibrations