Geometry & MOs

Info

ID:	77802
PubChem CID:	49661565
Reduced:	SN3O3H17C19 (1)
Stoich.:	AB3C3D17E19 (1)
Weight, g/mol:	488.185983
ΔH_f, kcal/mol:	-42.12
Dipole, Da:	4.73
IP(EA), eV:	-9.07(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=C(C=C1)C(=O)N(C(=N2)N3CCSC3)C4=CC=CC=C4

DOS

IR

Vibrations