Geometry & MOs

Info

ID:	192417
PubChem CID:	78267339
Reduced:	ClO2N7H23C27 (1)
Stoich.:	AB2C7D23E27 (1)
Weight, g/mol:	511.152351
ΔH_f, kcal/mol:	143.08
Dipole, Da:	38.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.094127
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-benzylpiperazin-1-yl)-5-chloropyrimidin-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)N4CC[NH+](CC4)CC5=CC=CC=C5

DOS

IR

Vibrations