Geometry & MOs

Info

ID:	194332
PubChem CID:	78517535
Reduced:	ClO3N4C20H26 (1)
Stoich.:	AB3C4D20E26 (1)
Weight, g/mol:	372.094392
ΔH_f, kcal/mol:	-91.55
Dipole, Da:	5.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752687
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[2-[1-(4-fluorophenyl)ethylsulfanyl]-4-oxoquinazolin-3-yl]acetate

Drug info:

PubChemData

Smile

CCN1C(=O)C2(CC3=C(C=CC=C3Cl)N4C2C[NH+](CC4)C)C(=O)N(C1=O)CC

DOS

IR

Vibrations