Geometry & MOs

Info

ID:	77818
PubChem CID:	49661620
Reduced:	ClO3N4H25C27 (1)
Stoich.:	AB3C4D25E27 (1)
Weight, g/mol:	490.181647
ΔH_f, kcal/mol:	-28.1
Dipole, Da:	5.2
IP(EA), eV:	-8.94(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[(4-fluorophenyl)methyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxoquinazoline-7-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=N2)N3CCN(CC3)C4=CC=CC=C4Cl)CC5=CC=CC=C5

DOS

IR

Vibrations