Geometry & MOs

Info

ID:	164881
PubChem CID:	74465917
Reduced:	NF2O7H14C20 (1)
Stoich.:	AB2C7D14E20 (1)
Weight, g/mol:	388.164774
ΔH_f, kcal/mol:	-228.78
Dipole, Da:	3.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.067611
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[3-(4-oxo-4aH-quinazolin-2-yl)propanoyl]piperazin-1-yl]pyridine-4-carbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=NC(=CC3=CC=C(C=C3)OCC(=O)[O-])C(=O)O2)OC(F)F

DOS

IR

Vibrations