Geometry & MOs

Info

ID:	192627
PubChem CID:	78292896
Reduced:	Cl2O2N3H10C13 (1)
Stoich.:	A2B2C3D10E13 (1)
Weight, g/mol:	423.158292
ΔH_f, kcal/mol:	-39.63
Dipole, Da:	1.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.300026
Charge, e:	0

Chem-info

IUPAC name:

3-[3-methoxy-4-(2-phenylethoxy)phenyl]-2-(4-oxo-4aH-quinazolin-2-yl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CN1C(=O)C2C=C3C=C(C(=CC3=NC2=[N+](C1=O)C)Cl)Cl

DOS

IR

Vibrations