Geometry & MOs

Info

ID:	77807
PubChem CID:	49661590
Reduced:	ClSN3O3H16C19 (1)
Stoich.:	ABC3D3E16F19 (1)
Weight, g/mol:	498.226705
ΔH_f, kcal/mol:	-51.1
Dipole, Da:	4.73
IP(EA), eV:	-9.18(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)-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)Cl

DOS

IR

Vibrations