Geometry & MOs

Info

ID:	77809
PubChem CID:	49661600
Reduced:	FSN3O3H20C21 (1)
Stoich.:	ABC3D3E20F21 (1)
Weight, g/mol:	498.226705
ΔH_f, kcal/mol:	-104.1
Dipole, Da:	4.01
IP(EA), eV:	-8.95(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-(3,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxoquinazoline-7-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)C3=C(C=C(C=C3)C(=O)OC)N=C2N4CCSCC4)F

DOS

IR

Vibrations