Geometry & MOs

Info

ID:	192419
PubChem CID:	78267341
Reduced:	ClO2N7H19C21 (1)
Stoich.:	AB2C7D19E21 (1)
Weight, g/mol:	435.121051
ΔH_f, kcal/mol:	75.97
Dipole, Da:	11.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.118473
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)C2=NC=C(C(=N2)C(=O)C(C#N)C3=NC(=O)C4=CC(=C)C=CC4=N3)Cl

DOS

IR

Vibrations